(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

C27H27N3O — CID 18888926

IUPAC(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESCc1ccccc1Cn1c(CCCNC(=O)/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C27H27N3O/c1-21-10-5-6-13-23(21)20-30-25-15-8-7-14-24(25)29-26(30)16-9-19-28-27(31)18-17-22-11-3-2-4-12-22/h2-8,10-15,17-18H,9,16,19-20H2,1H3,(H,28,31)/b18-17+
InChIKeyBYOLONKAKJILNR-ISLYRVAYSA-N
MW409.53 g/mol
LogP5.16
Rot. Bonds8

About (E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 18888926) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is (E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
PubChem CID18888926
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESCc1ccccc1Cn1c(CCCNC(=O)/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C27H27N3O/c1-21-10-5-6-13-23(21)20-30-25-15-8-7-14-24(25)29-26(30)16-9-19-28-27(31)18-17-22-11-3-2-4-12-22/h2-8,10-15,17-18H,9,16,19-20H2,1H3,(H,28,31)/b18-17+
InChIKeyBYOLONKAKJILNR-ISLYRVAYSA-N
XLogP5.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986719
(E)-N-[5-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992712
(E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 18888947
(E)-N-[2-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18888991
(E)-N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888843
ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986212
(Z)-N-[3-(1-phenacylbenzimidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 16986215
(E)-N-[3-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888922
(E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18889027
N-[5-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992206
(Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986158
(E)-N-[2-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888803

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (CID 18888926) is (E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is Cc1ccccc1Cn1c(CCCNC(=O)/C=C/c2ccccc2)nc2ccccc21.
What is the InChIKey of (E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The InChIKey is BYOLONKAKJILNR-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-21-10-5-6-13-23(21)20-30-25-15-8-7-14-24(25)29-26(30)16-9-19-28-27(31)18-17-22-11-3-2-4-12-22/h2-8,10-15,17-18H,9,16,19-20H2,1H3,(H,28,31)/b18-17+.
What are the key properties of (E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 409.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18888926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).