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

C24H29N3O — CID 18889027

IUPAC(E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESCC(C)CCn1c(CCCNC(=O)/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C24H29N3O/c1-19(2)16-18-27-22-12-7-6-11-21(22)26-23(27)13-8-17-25-24(28)15-14-20-9-4-3-5-10-20/h3-7,9-12,14-15,19H,8,13,16-18H2,1-2H3,(H,25,28)/b15-14+
InChIKeySHMRJBBSTXTLMH-CCEZHUSRSA-N
MW375.52 g/mol
LogP4.84
Rot. Bonds9

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

(E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 18889027) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is (E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
PubChem CID18889027
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name(E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESCC(C)CCn1c(CCCNC(=O)/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C24H29N3O/c1-19(2)16-18-27-22-12-7-6-11-21(22)26-23(27)13-8-17-25-24(28)15-14-20-9-4-3-5-10-20/h3-7,9-12,14-15,19H,8,13,16-18H2,1-2H3,(H,25,28)/b15-14+
InChIKeySHMRJBBSTXTLMH-CCEZHUSRSA-N
XLogP4.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.84
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

(E)-N-[2-[1-(3-methylbutyl)benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18888810
(Z)-N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970757
(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888967
(Z)-N-[3-(1-phenacylbenzimidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 16986215
(E)-N-[2-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888803
(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888926
(E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 18889083
ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986212
(Z)-N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986189
(Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986158
(Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986216
(Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986199

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (CID 18889027) is (E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is CC(C)CCn1c(CCCNC(=O)/C=C/c2ccccc2)nc2ccccc21.
What is the InChIKey of (E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The InChIKey is SHMRJBBSTXTLMH-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H29N3O/c1-19(2)16-18-27-22-12-7-6-11-21(22)26-23(27)13-8-17-25-24(28)15-14-20-9-4-3-5-10-20/h3-7,9-12,14-15,19H,8,13,16-18H2,1-2H3,(H,25,28)/b15-14+.
What are the key properties of (E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
(E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 375.52 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18889027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).