(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

C23H26N4O — CID 98344666

IUPAC(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(Cc2ccccc2)CC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C23H26N4O/c24-17-22(23(28)25-12-11-20-7-3-1-4-8-20)19-27-15-13-26(14-16-27)18-21-9-5-2-6-10-21/h1-10,19H,11-16,18H2,(H,25,28)/b22-19-
InChIKeyXHSQZXSAQKEXFZ-QOCHGBHMSA-N
MW374.49 g/mol
LogP2.57
Rot. Bonds7

About (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (PubChem CID 98344666) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
PubChem CID98344666
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(Cc2ccccc2)CC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C23H26N4O/c24-17-22(23(28)25-12-11-20-7-3-1-4-8-20)19-27-15-13-26(14-16-27)18-21-9-5-2-6-10-21/h1-10,19H,11-16,18H2,(H,25,28)/b22-19-
InChIKeyXHSQZXSAQKEXFZ-QOCHGBHMSA-N
XLogP2.57
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.57
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

(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98341416
(E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide
CID 7711309
1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide
CID 47086138
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 47086152
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829399
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817290
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838987
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845535
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-(2,5-dichlorophenyl)prop-2-enamide
CID 108825493

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (CID 98344666) is (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is N#C/C(=C/N1CCN(Cc2ccccc2)CC1)C(=O)NCCc1ccccc1.
What is the InChIKey of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is XHSQZXSAQKEXFZ-QOCHGBHMSA-N. The full InChI is InChI=1S/C23H26N4O/c24-17-22(23(28)25-12-11-20-7-3-1-4-8-20)19-27-15-13-26(14-16-27)18-21-9-5-2-6-10-21/h1-10,19H,11-16,18H2,(H,25,28)/b22-19-.
What are the key properties of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 374.49 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 98344666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).