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

C21H22ClN5O — CID 108859450

IUPAC(Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C21H22ClN5O/c22-19-12-18(6-7-20(19)24)25-21(28)17(13-23)15-27-10-8-26(9-11-27)14-16-4-2-1-3-5-16/h1-7,12,15H,8-11,14,24H2,(H,25,28)/b17-15-
InChIKeyVZFBYDWTLJJIPO-ICFOKQHNSA-N
MW395.89 g/mol
LogP3.09
Rot. Bonds5

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

(Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide (PubChem CID 108859450) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is (Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide
PubChem CID108859450
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name(Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C21H22ClN5O/c22-19-12-18(6-7-20(19)24)25-21(28)17(13-23)15-27-10-8-26(9-11-27)14-16-4-2-1-3-5-16/h1-7,12,15H,8-11,14,24H2,(H,25,28)/b17-15-
InChIKeyVZFBYDWTLJJIPO-ICFOKQHNSA-N
XLogP3.09
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 108859672
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 7463179
3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816172
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817290
(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-(2-phenylethyl)prop-2-enamide
CID 98344666
(Z)-N-(3-chlorophenyl)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 47086147
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108821717
3-[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816178
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845535
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824562
(Z)-3-(4-benzylpiperidin-1-yl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860707

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide (CID 108859450) is (Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide is N#C/C(=C/N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(N)c(Cl)c1.
What is the InChIKey of (Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide?
The InChIKey is VZFBYDWTLJJIPO-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-19-12-18(6-7-20(19)24)25-21(28)17(13-23)15-27-10-8-26(9-11-27)14-16-4-2-1-3-5-16/h1-7,12,15H,8-11,14,24H2,(H,25,28)/b17-15-.
What are the key properties of (Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide?
(Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide has a molecular weight of 395.89 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-3-chlorophenyl)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108859450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).