(E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide

C30H44N4O2 — CID 16992179

IUPAC(E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCCCc1nc2ccccc2n1CC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H44N4O2/c1-2-14-29(35)31-22-13-5-10-21-28-32-26-19-11-12-20-27(26)33(28)23-30(36)34(24-15-6-3-7-16-24)25-17-8-4-9-18-25/h2,11-12,14,19-20,24-25H,3-10,13,15-18,21-23H2,1H3,(H,31,35)/b14-2+
InChIKeyBBQPRMJVXLHZSJ-JLZUIIAYSA-N
MW492.71 g/mol
LogP5.94
Rot. Bonds11

About (E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide

(E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide (PubChem CID 16992179) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is (E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide
PubChem CID16992179
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Name(E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCCCc1nc2ccccc2n1CC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H44N4O2/c1-2-14-29(35)31-22-13-5-10-21-28-32-26-19-11-12-20-27(26)33(28)23-30(36)34(24-15-6-3-7-16-24)25-17-8-4-9-18-25/h2,11-12,14,19-20,24-25H,3-10,13,15-18,21-23H2,1H3,(H,31,35)/b14-2+
InChIKeyBBQPRMJVXLHZSJ-JLZUIIAYSA-N
XLogP5.94
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-(2-acetamidoethyl)benzimidazol-1-yl]-N,N-dicyclohexylacetamide
CID 16974247
(E)-N-[5-(1-ethylbenzimidazol-2-yl)pentyl]but-2-enamide
CID 16992021
N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide
CID 16985663
(E)-N-[2-[1-[2-(diethylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide
CID 16980168
N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992324
(E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide
CID 16992042
(Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987176
N-[3-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide
CID 16986998
(Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide
CID 16987027
N-[2-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide
CID 16979223
N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981519
N-[2-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 16975715

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide?
The IUPAC name of (E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide (CID 16992179) is (E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide.
What is the SMILES notation for (E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide?
The canonical SMILES for (E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide is C/C=C/C(=O)NCCCCCc1nc2ccccc2n1CC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of (E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide?
The InChIKey is BBQPRMJVXLHZSJ-JLZUIIAYSA-N. The full InChI is InChI=1S/C30H44N4O2/c1-2-14-29(35)31-22-13-5-10-21-28-32-26-19-11-12-20-27(26)33(28)23-30(36)34(24-15-6-3-7-16-24)25-17-8-4-9-18-25/h2,11-12,14,19-20,24-25H,3-10,13,15-18,21-23H2,1H3,(H,31,35)/b14-2+.
What are the key properties of (E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide?
(E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide has a molecular weight of 492.71 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide is sourced from PubChem (CID 16992179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).