(E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

C31H35N3O2 — CID 18888953

IUPAC(E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESCc1ccc(C(C)C)c(OCCn2c(CCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C31H35N3O2/c1-23(2)26-17-15-24(3)22-29(26)36-21-20-34-28-13-8-7-12-27(28)33-30(34)14-9-19-32-31(35)18-16-25-10-5-4-6-11-25/h4-8,10-13,15-18,22-23H,9,14,19-21H2,1-3H3,(H,32,35)/b18-16+
InChIKeyGSITUMTWMDEUOW-FBMGVBCBSA-N
MW481.64 g/mol
LogP6.31
Rot. Bonds11

About (E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

(E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 18888953) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
PubChem CID18888953
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name(E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESCc1ccc(C(C)C)c(OCCn2c(CCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C31H35N3O2/c1-23(2)26-17-15-24(3)22-29(26)36-21-20-34-28-13-8-7-12-27(28)33-30(34)14-9-19-32-31(35)18-16-25-10-5-4-6-11-25/h4-8,10-13,15-18,22-23H,9,14,19-21H2,1-3H3,(H,32,35)/b18-16+
InChIKeyGSITUMTWMDEUOW-FBMGVBCBSA-N
XLogP6.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.31
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-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992725
(E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992780
(E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992751
(E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888956
(E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992726
N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986778
N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
CID 16985885
(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888967
2-ethyl-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988513
2-methoxy-N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16981329
(E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide
CID 16992075
N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
CID 16994345

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (CID 18888953) is (E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is Cc1ccc(C(C)C)c(OCCn2c(CCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1.
What is the InChIKey of (E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The InChIKey is GSITUMTWMDEUOW-FBMGVBCBSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-23(2)26-17-15-24(3)22-29(26)36-21-20-34-28-13-8-7-12-27(28)33-30(34)14-9-19-32-31(35)18-16-25-10-5-4-6-11-25/h4-8,10-13,15-18,22-23H,9,14,19-21H2,1-3H3,(H,32,35)/b18-16+.
What are the key properties of (E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
(E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 481.64 g/mol, XLogP of 6.31, 11 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-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18888953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).