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

C32H39N3O2 — CID 16991978

IUPACN-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CCCCOc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C32H39N3O2/c1-24-14-17-27(18-15-24)32(36)33-20-8-4-5-13-31-34-29-11-6-7-12-30(29)35(31)21-9-10-22-37-28-19-16-25(2)26(3)23-28/h6-7,11-12,14-19,23H,4-5,8-10,13,20-22H2,1-3H3,(H,33,36)
InChIKeyMCJHPZZFDNSLRU-UHFFFAOYSA-N
MW497.68 g/mol
LogP6.96
Rot. Bonds13

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

N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide (PubChem CID 16991978) 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]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
PubChem CID16991978
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC NameN-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CCCCOc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C32H39N3O2/c1-24-14-17-27(18-15-24)32(36)33-20-8-4-5-13-31-34-29-11-6-7-12-30(29)35(31)21-9-10-22-37-28-19-16-25(2)26(3)23-28/h6-7,11-12,14-19,23H,4-5,8-10,13,20-22H2,1-3H3,(H,33,36)
InChIKeyMCJHPZZFDNSLRU-UHFFFAOYSA-N
XLogP6.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 56.96
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-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991315
N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
CID 16990335
N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976607
4-methyl-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991935
4-methoxy-N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991331
N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993436
N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
CID 16984338
4-methyl-N-[5-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991936
3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991144
3-chloro-N-[5-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990505
N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976624
N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide
CID 16994084

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?
The IUPAC name of N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide (CID 16991978) is N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?
The canonical SMILES for N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CCCCOc2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?
The InChIKey is MCJHPZZFDNSLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-24-14-17-27(18-15-24)32(36)33-20-8-4-5-13-31-34-29-11-6-7-12-30(29)35(31)21-9-10-22-37-28-19-16-25(2)26(3)23-28/h6-7,11-12,14-19,23H,4-5,8-10,13,20-22H2,1-3H3,(H,33,36).
What are the key properties of N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?
N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide has a molecular weight of 497.68 g/mol, XLogP of 6.96, 13 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]-4-methylbenzamide is sourced from PubChem (CID 16991978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).