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

C33H41N3O4 — CID 16990997

IUPACN-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C33H41N3O4/c1-24-15-16-25(2)30(22-24)40-21-11-10-20-36-28-13-8-7-12-27(28)35-32(36)14-6-5-9-19-34-33(37)26-17-18-29(38-3)31(23-26)39-4/h7-8,12-13,15-18,22-23H,5-6,9-11,14,19-21H2,1-4H3,(H,34,37)
InChIKeyXYIYVKCPZVLFOH-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.67
Rot. Bonds15

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

N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide (PubChem CID 16990997) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
PubChem CID16990997
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC NameN-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C33H41N3O4/c1-24-15-16-25(2)30(22-24)40-21-11-10-20-36-28-13-8-7-12-27(28)35-32(36)14-6-5-9-19-34-33(37)26-17-18-29(38-3)31(23-26)39-4/h7-8,12-13,15-18,22-23H,5-6,9-11,14,19-21H2,1-4H3,(H,34,37)
InChIKeyXYIYVKCPZVLFOH-UHFFFAOYSA-N
XLogP6.67
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
CID 16991913
N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991103
N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
CID 16989701
N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
CID 16976894
N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
CID 16990293
N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide
CID 16990131
4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16984820
N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
CID 16990979
N-[5-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991264
N-[5-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
CID 16990299
3,4-dimethoxy-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990932
3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990960

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide (CID 16990997) is N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C)cc1OC.
What is the InChIKey of N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?
The InChIKey is XYIYVKCPZVLFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-24-15-16-25(2)30(22-24)40-21-11-10-20-36-28-13-8-7-12-27(28)35-32(36)14-6-5-9-19-34-33(37)26-17-18-29(38-3)31(23-26)39-4/h7-8,12-13,15-18,22-23H,5-6,9-11,14,19-21H2,1-4H3,(H,34,37).
What are the key properties of N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?
N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide has a molecular weight of 543.71 g/mol, XLogP of 6.67, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16990997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).