(E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide

C17H15N3O — CID 31494043

IUPAC(E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H15N3O/c1-12-5-4-6-13(11-12)9-10-16(21)20-17-18-14-7-2-3-8-15(14)19-17/h2-11H,1H3,(H2,18,19,20,21)/b10-9+
InChIKeyQKLNDSNIOZPRFD-MDZDMXLPSA-N
MW277.33 g/mol
LogP3.52
Rot. Bonds3

About (E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide

(E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide (PubChem CID 31494043) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is (E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
PubChem CID31494043
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name(E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H15N3O/c1-12-5-4-6-13(11-12)9-10-16(21)20-17-18-14-7-2-3-8-15(14)19-17/h2-11H,1H3,(H2,18,19,20,21)/b10-9+
InChIKeyQKLNDSNIOZPRFD-MDZDMXLPSA-N
XLogP3.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2583293
N-(1H-benzimidazol-2-yl)-2-(3-methylphenyl)acetamide
CID 62873665
(E)-N-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2583795
N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)propanamide
CID 60700198
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
2-(1H-benzimidazol-2-ylamino)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 145486419
N-(1H-benzimidazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4812617
N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 7006363
N-(1H-benzimidazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 2472289
N-(1H-benzimidazol-2-yl)-2,5-dimethylbenzamide
CID 2082902
(Z)-N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 2173445
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide (CID 31494043) is (E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(/C=C/C(=O)Nc2nc3ccccc3[nH]2)c1.
What is the InChIKey of (E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is QKLNDSNIOZPRFD-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15N3O/c1-12-5-4-6-13(11-12)9-10-16(21)20-17-18-14-7-2-3-8-15(14)19-17/h2-11H,1H3,(H2,18,19,20,21)/b10-9+.
What are the key properties of (E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide?
(E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 277.33 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 31494043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).