(Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

C28H28ClN3O2 — CID 16970378

IUPAC(Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
SMILESCC(NC(=O)/C=C\c1ccccc1)c1nc2ccccc2n1CCCCOc1ccccc1Cl
InChIInChI=1S/C28H28ClN3O2/c1-21(30-27(33)18-17-22-11-3-2-4-12-22)28-31-24-14-6-7-15-25(24)32(28)19-9-10-20-34-26-16-8-5-13-23(26)29/h2-8,11-18,21H,9-10,19-20H2,1H3,(H,30,33)/b18-17-
InChIKeySEOMHTCLGFJWNN-ZCXUNETKSA-N
MW474.00 g/mol
LogP6.44
Rot. Bonds10

About (Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

(Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 16970378) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is (Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID16970378
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name(Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
SMILESCC(NC(=O)/C=C\c1ccccc1)c1nc2ccccc2n1CCCCOc1ccccc1Cl
InChIInChI=1S/C28H28ClN3O2/c1-21(30-27(33)18-17-22-11-3-2-4-12-22)28-31-24-14-6-7-15-25(24)32(28)19-9-10-20-34-26-16-8-5-13-23(26)29/h2-8,11-18,21H,9-10,19-20H2,1H3,(H,30,33)/b18-17-
InChIKeySEOMHTCLGFJWNN-ZCXUNETKSA-N
XLogP6.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 56.44
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-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970375
(Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970339
(Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970387
(Z)-N-[1-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 16970269
(Z)-N-[1-(1-dodecylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 16970279
(Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970360
N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]cyclopropanecarboxamide
CID 16969701
N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide
CID 16970511
4-bromo-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009417
N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 16966746
N-[1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide
CID 16973237
N-[1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 16969212

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (CID 16970378) is (Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is CC(NC(=O)/C=C\c1ccccc1)c1nc2ccccc2n1CCCCOc1ccccc1Cl.
What is the InChIKey of (Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is SEOMHTCLGFJWNN-ZCXUNETKSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-21(30-27(33)18-17-22-11-3-2-4-12-22)28-31-24-14-6-7-15-25(24)32(28)19-9-10-20-34-26-16-8-5-13-23(26)29/h2-8,11-18,21H,9-10,19-20H2,1H3,(H,30,33)/b18-17-.
What are the key properties of (Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
(Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 474.00 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).