(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile

C21H23N5O — CID 108861688

IUPAC(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile
SMILESCc1cccnc1N/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23N5O/c1-17-6-5-9-23-20(17)24-15-19(14-22)21(27)26-12-10-25(11-13-26)16-18-7-3-2-4-8-18/h2-9,15H,10-13,16H2,1H3,(H,23,24)/b19-15-
InChIKeyCRYLEIFGHIFLET-CYVLTUHYSA-N
MW361.45 g/mol
LogP2.55
Rot. Bonds5

About (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile (PubChem CID 108861688) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile
PubChem CID108861688
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile
SMILESCc1cccnc1N/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23N5O/c1-17-6-5-9-23-20(17)24-15-19(14-22)21(27)26-12-10-25(11-13-26)16-18-7-3-2-4-8-18/h2-9,15H,10-13,16H2,1H3,(H,23,24)/b19-15-
InChIKeyCRYLEIFGHIFLET-CYVLTUHYSA-N
XLogP2.55
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.55
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'}

Analyze (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile
CID 108861421
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
CID 108861392
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile
CID 108861631
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enenitrile
CID 108861734
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-[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-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile (CID 108861688) is (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile is Cc1cccnc1N/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile?
The InChIKey is CRYLEIFGHIFLET-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-17-6-5-9-23-20(17)24-15-19(14-22)21(27)26-12-10-25(11-13-26)16-18-7-3-2-4-8-18/h2-9,15H,10-13,16H2,1H3,(H,23,24)/b19-15-.
What are the key properties of (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile?
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile has a molecular weight of 361.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-methyl-2-pyridinyl)amino]prop-2-enenitrile is sourced from PubChem (CID 108861688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).