(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide

C24H24N4O — CID 55440966

IUPAC(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)NCc2nc3ccccc3n2C)c(C)n1-c1ccccc1
InChIInChI=1S/C24H24N4O/c1-17-15-19(18(2)28(17)20-9-5-4-6-10-20)13-14-24(29)25-16-23-26-21-11-7-8-12-22(21)27(23)3/h4-15H,16H2,1-3H3,(H,25,29)/b14-13+
InChIKeyVZBPPXLVBHZTJI-BUHFOSPRSA-N
MW384.48 g/mol
LogP4.31
Rot. Bonds5

About (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 55440966) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
PubChem CID55440966
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)NCc2nc3ccccc3n2C)c(C)n1-c1ccccc1
InChIInChI=1S/C24H24N4O/c1-17-15-19(18(2)28(17)20-9-5-4-6-10-20)13-14-24(29)25-16-23-26-21-11-7-8-12-22(21)27(23)3/h4-15H,16H2,1-3H3,(H,25,29)/b14-13+
InChIKeyVZBPPXLVBHZTJI-BUHFOSPRSA-N
XLogP4.31
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857442
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408479
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408547
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408629
4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
CID 91943240
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408526
(E)-N-(2,6-diethylphenyl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 18266697
(Z)-N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970750
(Z)-3-phenyl-N-[[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16970796
(Z)-N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970757
3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid
CID 75514350
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-pyridin-3-ylprop-2-enamide
CID 26817365

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide (CID 55440966) is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide is Cc1cc(/C=C/C(=O)NCc2nc3ccccc3n2C)c(C)n1-c1ccccc1.
What is the InChIKey of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is VZBPPXLVBHZTJI-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H24N4O/c1-17-15-19(18(2)28(17)20-9-5-4-6-10-20)13-14-24(29)25-16-23-26-21-11-7-8-12-22(21)27(23)3/h4-15H,16H2,1-3H3,(H,25,29)/b14-13+.
What are the key properties of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 384.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 55440966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).