EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4068119

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4068119


InChI Key	LJQRYPCDQQFASR-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)Nc1ccc(cc1OC)C(c1c(C)cc(cc1)N(CC)CC)c1c(C)cc(cc1)N(CC)CC
InChI	InChI=1S/C38H55N3O2/c1-9-14-15-16-17-18-37(42)39-35-24-19-30(27-36(35)43-8)38(33-22-20-31(25-28(33)6)40(10-2)11-3)34-23-21-32(26-29(34)7)41(12-4)13-5/h19-27,38H,9-18H2,1-8H3,(H,39,42)

InChI Key

LJQRYPCDQQFASR-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)Nc1ccc(cc1OC)C(c1c(C)cc(cc1)N(CC)CC)c1c(C)cc(cc1)N(CC)CC

InChI

InChI=1S/C38H55N3O2/c1-9-14-15-16-17-18-37(42)39-35-24-19-30(27-36(35)43-8)38(33-22-20-31(25-28(33)6)40(10-2)11-3)34-23-21-32(26-29(34)7)41(12-4)13-5/h19-27,38H,9-18H2,1-8H3,(H,39,42)

Property Name	Value
Molecular Formula	C38H55N3O2
Molecular Weight	585.43
AlogP	10.13
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	48.3
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C38H55N3O2

Molecular Weight

585.43

AlogP

10.13

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

48.3

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	38615-38-2
NORMAN SUSDAT
PubChem	170082
ChemSpider	148726.0

Resources

Reference

CAS NUMBER

38615-38-2

NORMAN SUSDAT

PubChem

170082

ChemSpider

148726.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

OCTANAMIDE, N-[4-[BIS[4-(DIETHYLAMINO)-2-METHYLPHENYL]METHYL]-2-METHOXYPHENYL]-

Structure

Physicochemical Descriptors

Cross References