(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide

C29H28N4O2 — CID 108856264

IUPAC(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H28N4O2/c1-22(34)23-12-14-27(15-13-23)31-29(35)26(20-30)21-32-16-18-33(19-17-32)28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,21,28H,16-19H2,1H3,(H,31,35)/b26-21-
InChIKeyBAYAJEBCTXMLIW-QLYXXIJNSA-N
MW464.57 g/mol
LogP4.64
Rot. Bonds7

About (Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide

(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide (PubChem CID 108856264) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide
PubChem CID108856264
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H28N4O2/c1-22(34)23-12-14-27(15-13-23)31-29(35)26(20-30)21-32-16-18-33(19-17-32)28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,21,28H,16-19H2,1H3,(H,31,35)/b26-21-
InChIKeyBAYAJEBCTXMLIW-QLYXXIJNSA-N
XLogP4.64
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.64
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)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820568
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827279
(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509
(Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
CID 108856387
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858873
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822433
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-propylprop-2-enamide
CID 108820196
ethyl 4-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856531
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854399
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108823404

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide (CID 108856264) is (Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide is CC(=O)c1ccc(NC(=O)/C(C#N)=C\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of (Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide?
The InChIKey is BAYAJEBCTXMLIW-QLYXXIJNSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-22(34)23-12-14-27(15-13-23)31-29(35)26(20-30)21-32-16-18-33(19-17-32)28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,21,28H,16-19H2,1H3,(H,31,35)/b26-21-.
What are the key properties of (Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide?
(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide has a molecular weight of 464.57 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108856264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).