3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C21H21ClN4O — CID 7463179

IUPAC3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=CN1CCN(Cc2ccccc2)CC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O/c22-19-7-4-8-20(13-19)24-21(27)18(14-23)16-26-11-9-25(10-12-26)15-17-5-2-1-3-6-17/h1-8,13,16H,9-12,15H2,(H,24,27)
InChIKeyWKOSZVVGXZCQRN-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.50
Rot. Bonds5

About 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 7463179) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID7463179
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=CN1CCN(Cc2ccccc2)CC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O/c22-19-7-4-8-20(13-19)24-21(27)18(14-23)16-26-11-9-25(10-12-26)15-17-5-2-1-3-6-17/h1-8,13,16H,9-12,15H2,(H,24,27)
InChIKeyWKOSZVVGXZCQRN-UHFFFAOYSA-N
XLogP3.50
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816172
(Z)-N-(3-chlorophenyl)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 47086147
(Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide
CID 108859450
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825493
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817290
3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108816217
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98344666
ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 22695890
3-[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816178
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
CID 98394768
N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
CID 7463196
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827506

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 7463179) is 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is N#CC(=CN1CCN(Cc2ccccc2)CC1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is WKOSZVVGXZCQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-19-7-4-8-20(13-19)24-21(27)18(14-23)16-26-11-9-25(10-12-26)15-17-5-2-1-3-6-17/h1-8,13,16H,9-12,15H2,(H,24,27).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 380.88 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 7463179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).