(E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide

C29H36N4O2 — CID 16992812

IUPAC(E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCCCc1nc2ccccc2n1CC(=O)N1CCCCCC1
InChIInChI=1S/C29H36N4O2/c34-28(19-18-24-13-5-3-6-14-24)30-20-10-4-7-17-27-31-25-15-8-9-16-26(25)33(27)23-29(35)32-21-11-1-2-12-22-32/h3,5-6,8-9,13-16,18-19H,1-2,4,7,10-12,17,20-23H2,(H,30,34)/b19-18+
InChIKeyQMSWMXPVHAORAN-VHEBQXMUSA-N
MW472.63 g/mol
LogP4.98
Rot. Bonds10

About (E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide

(E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (PubChem CID 16992812) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is (E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
PubChem CID16992812
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name(E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCCCc1nc2ccccc2n1CC(=O)N1CCCCCC1
InChIInChI=1S/C29H36N4O2/c34-28(19-18-24-13-5-3-6-14-24)30-20-10-4-7-17-27-31-25-15-8-9-16-26(25)33(27)23-29(35)32-21-11-1-2-12-22-32/h3,5-6,8-9,13-16,18-19H,1-2,4,7,10-12,17,20-23H2,(H,30,34)/b19-18+
InChIKeyQMSWMXPVHAORAN-VHEBQXMUSA-N
XLogP4.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.98
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

(E)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992815
(Z)-N-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970891
(E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992718
(Z)-N-[3-(1-phenacylbenzimidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 16986215
(E)-N-[5-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992712
2-(2-chlorophenyl)-N-[5-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pentyl]acetamide
CID 16993786
ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986212
N-[5-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pentyl]furan-2-carboxamide
CID 16994758
N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
CID 16994918
N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 16981751
(Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986199
N-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980343

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (CID 16992812) is (E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCCCCc1nc2ccccc2n1CC(=O)N1CCCCCC1.
What is the InChIKey of (E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?
The InChIKey is QMSWMXPVHAORAN-VHEBQXMUSA-N. The full InChI is InChI=1S/C29H36N4O2/c34-28(19-18-24-13-5-3-6-14-24)30-20-10-4-7-17-27-31-25-15-8-9-16-26(25)33(27)23-29(35)32-21-11-1-2-12-22-32/h3,5-6,8-9,13-16,18-19H,1-2,4,7,10-12,17,20-23H2,(H,30,34)/b19-18+.
What are the key properties of (E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?
(E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide has a molecular weight of 472.63 g/mol, XLogP of 4.98, 10 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-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16992812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).