(E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

C32H37N3O2 — CID 18889329

IUPAC(E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
SMILESCC(C)(C)c1ccccc1OCCCCn1c(CCNC(=O)/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C32H37N3O2/c1-32(2,3)26-15-7-10-18-29(26)37-24-12-11-23-35-28-17-9-8-16-27(28)34-30(35)21-22-33-31(36)20-19-25-13-5-4-6-14-25/h4-10,13-20H,11-12,21-24H2,1-3H3,(H,33,36)/b20-19+
InChIKeyPXTFLDOVDGKQKV-FMQUCBEESA-N
MW495.67 g/mol
LogP6.57
Rot. Bonds11

About (E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 18889329) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID18889329
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC Name(E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
SMILESCC(C)(C)c1ccccc1OCCCCn1c(CCNC(=O)/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C32H37N3O2/c1-32(2,3)26-15-7-10-18-29(26)37-24-12-11-23-35-28-17-9-8-16-27(28)34-30(35)21-22-33-31(36)20-19-25-13-5-4-6-14-25/h4-10,13-20H,11-12,21-24H2,1-3H3,(H,33,36)/b20-19+
InChIKeyPXTFLDOVDGKQKV-FMQUCBEESA-N
XLogP6.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.57
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-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889339
(E)-N-[2-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888803
(E)-N-[2-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889333
(E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 18889083
(E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978402
(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-(3-methylbutyl)benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18888810
(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888967
(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978406
(E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992780
(E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888956
(Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970846

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (CID 18889329) is (E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is CC(C)(C)c1ccccc1OCCCCn1c(CCNC(=O)/C=C/c2ccccc2)nc2ccccc21.
What is the InChIKey of (E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is PXTFLDOVDGKQKV-FMQUCBEESA-N. The full InChI is InChI=1S/C32H37N3O2/c1-32(2,3)26-15-7-10-18-29(26)37-24-12-11-23-35-28-17-9-8-16-27(28)34-30(35)21-22-33-31(36)20-19-25-13-5-4-6-14-25/h4-10,13-20H,11-12,21-24H2,1-3H3,(H,33,36)/b20-19+.
What are the key properties of (E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 495.67 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18889329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).