EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TJC366LR4J
EPA CompTox	DTXSID90227805

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TJC366LR4J

EPA CompTox

DTXSID90227805


InChI Key	VNZNXSQQHNCELU-UHFFFAOYSA-N
Smiles	CC(C)N(CCC(C#N)(c1ccccc1)c1ccccc1)C(C)C
InChI	InChI=1S/C22H28N2/c1-18(2)24(19(3)4)16-15-22(17-23,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19H,15-16H2,1-4H3

InChI Key

VNZNXSQQHNCELU-UHFFFAOYSA-N

Smiles

CC(C)N(CCC(C#N)(c1ccccc1)c1ccccc1)C(C)C

InChI

InChI=1S/C22H28N2/c1-18(2)24(19(3)4)16-15-22(17-23,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19H,15-16H2,1-4H3

Property Name	Value
Molecular Formula	C22H28N2
Molecular Weight	320.23
AlogP	5.01
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	27.03
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H28N2

Molecular Weight

320.23

AlogP

5.01

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

27.03

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	77-11-2
NORMAN SUSDAT
FDA SRS	TJC366LR4J
PubChem	66163
ChemSpider	59550.0

Resources

Reference

CAS NUMBER

77-11-2

NORMAN SUSDAT

FDA SRS

TJC366LR4J

PubChem

66163

ChemSpider

59550.0

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

4-(BIS(ISOPROPYL)AMINO)-2,2-DIPHENYLBUTYRONITRILE

Structure

Physicochemical Descriptors

Cross References