(E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide

C23H27N3O — CID 16992042

IUPAC(E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCCCc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C23H27N3O/c1-2-11-23(27)24-17-10-4-7-16-22-25-20-14-8-9-15-21(20)26(22)18-19-12-5-3-6-13-19/h2-3,5-6,8-9,11-15H,4,7,10,16-18H2,1H3,(H,24,27)/b11-2+
InChIKeySQSJBZXVEMZIAA-BIIKFXOESA-N
MW361.49 g/mol
LogP4.49
Rot. Bonds9

About (E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide

(E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide (PubChem CID 16992042) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide
PubChem CID16992042
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCCCc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C23H27N3O/c1-2-11-23(27)24-17-10-4-7-16-22-25-20-14-8-9-15-21(20)26(22)18-19-12-5-3-6-13-19/h2-3,5-6,8-9,11-15H,4,7,10,16-18H2,1H3,(H,24,27)/b11-2+
InChIKeySQSJBZXVEMZIAA-BIIKFXOESA-N
XLogP4.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.49
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-[5-(1-ethylbenzimidazol-2-yl)pentyl]but-2-enamide
CID 16992021
(Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide
CID 16987027
(Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987176
(E)-N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888843
(E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide
CID 16992146
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-2-(4-phenylphenyl)acetamide
CID 16994310
N-[5-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993357
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-4-bromobenzamide
CID 16991556
N-[3-(1-benzylbenzimidazol-2-yl)propyl]-4-methylbenzamide
CID 16984267
(E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide
CID 16992179
(Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986158
(E)-N-[3-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888922

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide?
The IUPAC name of (E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide (CID 16992042) is (E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide.
What is the SMILES notation for (E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide?
The canonical SMILES for (E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide is C/C=C/C(=O)NCCCCCc1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of (E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide?
The InChIKey is SQSJBZXVEMZIAA-BIIKFXOESA-N. The full InChI is InChI=1S/C23H27N3O/c1-2-11-23(27)24-17-10-4-7-16-22-25-20-14-8-9-15-21(20)26(22)18-19-12-5-3-6-13-19/h2-3,5-6,8-9,11-15H,4,7,10,16-18H2,1H3,(H,24,27)/b11-2+.
What are the key properties of (E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide?
(E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide has a molecular weight of 361.49 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide is sourced from PubChem (CID 16992042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).