3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide

C27H24N4O2 — CID 160629868

IUPAC3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide
SMILESCc1cccc(N(C)C(=O)c2cccc(/C=C/C(=O)Nc3ccccc3-c3ncc[nH]3)c2)c1
InChIInChI=1S/C27H24N4O2/c1-19-7-5-10-22(17-19)31(2)27(33)21-9-6-8-20(18-21)13-14-25(32)30-24-12-4-3-11-23(24)26-28-15-16-29-26/h3-18H,1-2H3,(H,28,29)(H,30,32)/b14-13+
InChIKeyRHTYZIHRNQIRDL-BUHFOSPRSA-N
MW436.52 g/mol
LogP5.31
Rot. Bonds6

About 3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide

3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide (PubChem CID 160629868) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide
PubChem CID160629868
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide
SMILESCc1cccc(N(C)C(=O)c2cccc(/C=C/C(=O)Nc3ccccc3-c3ncc[nH]3)c2)c1
InChIInChI=1S/C27H24N4O2/c1-19-7-5-10-22(17-19)31(2)27(33)21-9-6-8-20(18-21)13-14-25(32)30-24-12-4-3-11-23(24)26-28-15-16-29-26/h3-18H,1-2H3,(H,28,29)(H,30,32)/b14-13+
InChIKeyRHTYZIHRNQIRDL-BUHFOSPRSA-N
XLogP5.31
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907328
N-methyl-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-phenylbenzamide
CID 17227789
N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide
CID 159365411
N-[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 108925408
N,N-dimethyl-3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]benzamide
CID 33159074
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide
CID 158020674
N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide
CID 159458220
(E)-N-(3-chloro-2-methylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 9414069
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
N-methyl-4-(methylamino)-N-(3-methylphenyl)benzamide
CID 62175593
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
CID 76868918

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide?
The IUPAC name of 3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide (CID 160629868) is 3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide?
The canonical SMILES for 3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide is Cc1cccc(N(C)C(=O)c2cccc(/C=C/C(=O)Nc3ccccc3-c3ncc[nH]3)c2)c1.
What is the InChIKey of 3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide?
The InChIKey is RHTYZIHRNQIRDL-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-19-7-5-10-22(17-19)31(2)27(33)21-9-6-8-20(18-21)13-14-25(32)30-24-12-4-3-11-23(24)26-28-15-16-29-26/h3-18H,1-2H3,(H,28,29)(H,30,32)/b14-13+.
What are the key properties of 3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide?
3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide has a molecular weight of 436.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[2-(1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methyl-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 160629868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).