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

C27H27N3O2 — CID 18888967

IUPAC(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCc1nc2ccccc2n1CCOc1ccccc1
InChIInChI=1S/C27H27N3O2/c31-27(18-17-22-10-3-1-4-11-22)28-19-9-16-26-29-24-14-7-8-15-25(24)30(26)20-21-32-23-12-5-2-6-13-23/h1-8,10-15,17-18H,9,16,19-21H2,(H,28,31)/b18-17+
InChIKeyWKUAKFXHEXYZOZ-ISLYRVAYSA-N
MW425.53 g/mol
LogP4.88
Rot. Bonds10

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

(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 18888967) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
PubChem CID18888967
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCc1nc2ccccc2n1CCOc1ccccc1
InChIInChI=1S/C27H27N3O2/c31-27(18-17-22-10-3-1-4-11-22)28-19-9-16-26-29-24-14-7-8-15-25(24)30(26)20-21-32-23-12-5-2-6-13-23/h1-8,10-15,17-18H,9,16,19-21H2,(H,28,31)/b18-17+
InChIKeyWKUAKFXHEXYZOZ-ISLYRVAYSA-N
XLogP4.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.88
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

(Z)-N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986189
(E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888956
(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978406
(E)-N-[2-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889333
(E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18889027
(E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992726
(E)-N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889339
(E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888953
(Z)-N-[3-(1-phenacylbenzimidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 16986215
ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986212
(E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978402
(E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992725

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (CID 18888967) is (E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCCc1nc2ccccc2n1CCOc1ccccc1.
What is the InChIKey of (E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The InChIKey is WKUAKFXHEXYZOZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-27(18-17-22-10-3-1-4-11-22)28-19-9-16-26-29-24-14-7-8-15-25(24)30(26)20-21-32-23-12-5-2-6-13-23/h1-8,10-15,17-18H,9,16,19-21H2,(H,28,31)/b18-17+.
What are the key properties of (E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 425.53 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18888967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).