2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile

C22H21N5O — CID 108861421

IUPAC2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile
SMILESN#C/C(=C/Nc1ccccc1C#N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21N5O/c23-14-19-8-4-5-9-21(19)25-16-20(15-24)22(28)27-12-10-26(11-13-27)17-18-6-2-1-3-7-18/h1-9,16,25H,10-13,17H2/b20-16-
InChIKeyFNEZAKBQDMWMJR-SILNSSARSA-N
MW371.44 g/mol
LogP2.72
Rot. Bonds5

About 2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile

2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile (PubChem CID 108861421) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile
PubChem CID108861421
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile
SMILESN#C/C(=C/Nc1ccccc1C#N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21N5O/c23-14-19-8-4-5-9-21(19)25-16-20(15-24)22(28)27-12-10-26(11-13-27)17-18-6-2-1-3-7-18/h1-9,16,25H,10-13,17H2/b20-16-
InChIKeyFNEZAKBQDMWMJR-SILNSSARSA-N
XLogP2.72
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
CID 108861392
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile
CID 108861695
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108861556
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide
CID 108861617
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile
CID 108861688
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile
CID 108861631
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile
CID 108861555
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861725
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enenitrile
CID 108861734
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108861526

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile?
The IUPAC name of 2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile (CID 108861421) is 2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile.
What is the SMILES notation for 2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile?
The canonical SMILES for 2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile is N#C/C(=C/Nc1ccccc1C#N)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile?
The InChIKey is FNEZAKBQDMWMJR-SILNSSARSA-N. The full InChI is InChI=1S/C22H21N5O/c23-14-19-8-4-5-9-21(19)25-16-20(15-24)22(28)27-12-10-26(11-13-27)17-18-6-2-1-3-7-18/h1-9,16,25H,10-13,17H2/b20-16-.
What are the key properties of 2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile?
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile has a molecular weight of 371.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile is sourced from PubChem (CID 108861421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).