N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide

C28H31N3O3 — CID 4656833

IUPACN-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C28H31N3O3/c1-19-11-12-20(2)22(16-19)18-31-24-9-6-5-8-23(24)30-27(31)10-7-15-29-28(32)21-13-14-25(33-3)26(17-21)34-4/h5-6,8-9,11-14,16-17H,7,10,15,18H2,1-4H3,(H,29,32)
InChIKeyJQZKXICLIRYLEL-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.08
Rot. Bonds9

About N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide

N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (PubChem CID 4656833) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
PubChem CID4656833
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C28H31N3O3/c1-19-11-12-20(2)22(16-19)18-31-24-9-6-5-8-23(24)30-27(31)10-7-15-29-28(32)21-13-14-25(33-3)26(17-21)34-4/h5-6,8-9,11-14,16-17H,7,10,15,18H2,1-4H3,(H,29,32)
InChIKeyJQZKXICLIRYLEL-UHFFFAOYSA-N
XLogP5.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990932
4-bromo-N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide
CID 16984734
N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983804
3,4-dimethoxy-N-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 7080090
3,4-dimethoxy-N-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]propyl]benzamide
CID 16983900
3,4-dimethoxy-N-[3-(1-propylbenzimidazol-2-yl)propyl]benzamide
CID 4548357
N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
CID 16990997
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide
CID 16990908
N-[3-(1-butylbenzimidazol-2-yl)propyl]-3,4-dimethoxybenzamide
CID 4688660
3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983788
N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983867
N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
CID 16976894

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (CID 4656833) is N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc1OC.
What is the InChIKey of N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?
The InChIKey is JQZKXICLIRYLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19-11-12-20(2)22(16-19)18-31-24-9-6-5-8-23(24)30-27(31)10-7-15-29-28(32)21-13-14-25(33-3)26(17-21)34-4/h5-6,8-9,11-14,16-17H,7,10,15,18H2,1-4H3,(H,29,32).
What are the key properties of N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?
N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide has a molecular weight of 457.57 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4656833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).