EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BMU3BU9ZFM
EPA CompTox	DTXSID80192770

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BMU3BU9ZFM

EPA CompTox

DTXSID80192770


InChI Key	KNIVGGRCJWRCDV-UHFFFAOYSA-N
Smiles	CC(C)N(CCC(C(=O)N)(c1ccccc1)c1ccccc1)C(C)C
InChI	InChI=1S/C22H30N2O/c1-17(2)24(18(3)4)16-15-22(21(23)25,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18H,15-16H2,1-4H3,(H2,23,25)

InChI Key

KNIVGGRCJWRCDV-UHFFFAOYSA-N

Smiles

CC(C)N(CCC(C(=O)N)(c1ccccc1)c1ccccc1)C(C)C

InChI

InChI=1S/C22H30N2O/c1-17(2)24(18(3)4)16-15-22(21(23)25,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18H,15-16H2,1-4H3,(H2,23,25)

Property Name	Value
Molecular Formula	C22H30N2O1
Molecular Weight	338.24
AlogP	5.02
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	47.32
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H30N2O1

Molecular Weight

338.24

AlogP

5.02

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

47.32

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	39666-27-8
NORMAN SUSDAT
FDA SRS	BMU3BU9ZFM
PubChem	38310
ChemSpider	35112.0

Resources

Reference

CAS NUMBER

39666-27-8

NORMAN SUSDAT

FDA SRS

BMU3BU9ZFM

PubChem

38310

ChemSpider

35112.0

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

BUTYRAMIDE, 4-DIISOPROPYLAMINO-2,2-DIPHENYL-

Structure

Physicochemical Descriptors

Cross References