EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N33SZ2N85M
EPA CompTox	DTXSID20163005

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N33SZ2N85M

EPA CompTox

DTXSID20163005


InChI Key	PPVTTWPBNHFCAJ-XMSQKQJNSA-N
Smiles	CC1CCN(CC1)C[C@H]2CCCC[C@H]2NC(=O)c3cc(Cl)c(N)cc3OCC4CC4
InChI	InChI=1S/C24H36ClN3O2/c1-16-8-10-28(11-9-16)14-18-4-2-3-5-22(18)27-24(29)19-12-20(25)21(26)13-23(19)30-15-17-6-7-17/h12-13,16-18,22H,2-11,14-15,26H2,1H3,(H,27,29)/t18-,22-/m1/s1

InChI Key

PPVTTWPBNHFCAJ-XMSQKQJNSA-N

Smiles

CC1CCN(CC1)C[C@H]2CCCC[C@H]2NC(=O)c3cc(Cl)c(N)cc3OCC4CC4

InChI

InChI=1S/C24H36ClN3O2/c1-16-8-10-28(11-9-16)14-18-4-2-3-5-22(18)27-24(29)19-12-20(25)21(26)13-23(19)30-15-17-6-7-17/h12-13,16-18,22H,2-11,14-15,26H2,1H3,(H,27,29)/t18-,22-/m1/s1

Property Name	Value
Molecular Formula	C24H36Cl1N3O2
Molecular Weight	433.25
AlogP	5.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	71.08
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H36Cl1N3O2

Molecular Weight

433.25

AlogP

5.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

71.08

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	145414-12-6
NORMAN SUSDAT
FDA SRS	N33SZ2N85M

Resources

Reference

CAS NUMBER

145414-12-6

NORMAN SUSDAT

FDA SRS

N33SZ2N85M

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References