N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide

C32H39N3O2 — CID 16993436

IUPACN-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
SMILESCc1ccc(OCCCCn2c(CCCCCNC(=O)Cc3ccccc3)nc3ccccc32)cc1C
InChIInChI=1S/C32H39N3O2/c1-25-18-19-28(23-26(25)2)37-22-12-11-21-35-30-16-9-8-15-29(30)34-31(35)17-7-4-10-20-33-32(36)24-27-13-5-3-6-14-27/h3,5-6,8-9,13-16,18-19,23H,4,7,10-12,17,20-22,24H2,1-2H3,(H,33,36)
InChIKeyZMPPDAFDNROWSI-UHFFFAOYSA-N
MW497.68 g/mol
LogP6.58
Rot. Bonds14

About N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide

N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide (PubChem CID 16993436) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
PubChem CID16993436
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC NameN-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
SMILESCc1ccc(OCCCCn2c(CCCCCNC(=O)Cc3ccccc3)nc3ccccc32)cc1C
InChIInChI=1S/C32H39N3O2/c1-25-18-19-28(23-26(25)2)37-22-12-11-21-35-30-16-9-8-15-29(30)34-31(35)17-7-4-10-20-33-32(36)24-27-13-5-3-6-14-27/h3,5-6,8-9,13-16,18-19,23H,4,7,10-12,17,20-22,24H2,1-2H3,(H,33,36)
InChIKeyZMPPDAFDNROWSI-UHFFFAOYSA-N
XLogP6.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide
CID 16994084
N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
CID 16994385
N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide
CID 16988067
N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide
CID 16994125
N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
CID 16991978
2-phenyl-N-[5-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993443
N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993390
N-[5-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988237
N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide
CID 16993601
2-phenyl-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993414
2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979485
N-[3-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide
CID 16985123

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide?
The IUPAC name of N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide (CID 16993436) is N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide?
The canonical SMILES for N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide is Cc1ccc(OCCCCn2c(CCCCCNC(=O)Cc3ccccc3)nc3ccccc32)cc1C.
What is the InChIKey of N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide?
The InChIKey is ZMPPDAFDNROWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-25-18-19-28(23-26(25)2)37-22-12-11-21-35-30-16-9-8-15-29(30)34-31(35)17-7-4-10-20-33-32(36)24-27-13-5-3-6-14-27/h3,5-6,8-9,13-16,18-19,23H,4,7,10-12,17,20-22,24H2,1-2H3,(H,33,36).
What are the key properties of N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide?
N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide has a molecular weight of 497.68 g/mol, XLogP of 6.58, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide is sourced from PubChem (CID 16993436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).