2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

C31H37N3O4 — CID 16979832

IUPAC2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NCCc2nc3ccccc3n2CCCCOc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C31H37N3O4/c1-22-11-13-25(19-23(22)2)38-18-8-7-17-34-27-10-6-5-9-26(27)33-30(34)15-16-32-31(35)21-24-12-14-28(36-3)29(20-24)37-4/h5-6,9-14,19-20H,7-8,15-18,21H2,1-4H3,(H,32,35)
InChIKeyHGBVDOPGKISFSI-UHFFFAOYSA-N
MW515.65 g/mol
LogP5.43
Rot. Bonds13

About 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16979832) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
PubChem CID16979832
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NCCc2nc3ccccc3n2CCCCOc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C31H37N3O4/c1-22-11-13-25(19-23(22)2)38-18-8-7-17-34-27-10-6-5-9-26(27)33-30(34)15-16-32-31(35)21-24-12-14-28(36-3)29(20-24)37-4/h5-6,9-14,19-20H,7-8,15-18,21H2,1-4H3,(H,32,35)
InChIKeyHGBVDOPGKISFSI-UHFFFAOYSA-N
XLogP5.43
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.43
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

2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979838
2-(3,4-dimethoxyphenyl)-N-[2-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979798
2-(3,4-dimethoxyphenyl)-N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979792
N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide
CID 16994084
2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979485
N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16994193
N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16979785
N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16985761
2-(4-methoxyphenyl)-N-[2-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979669
N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
CID 16976937
N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983867
N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993436

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (CID 16979832) is 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is COc1ccc(CC(=O)NCCc2nc3ccccc3n2CCCCOc2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?
The InChIKey is HGBVDOPGKISFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-22-11-13-25(19-23(22)2)38-18-8-7-17-34-27-10-6-5-9-26(27)33-30(34)15-16-32-31(35)21-24-12-14-28(36-3)29(20-24)37-4/h5-6,9-14,19-20H,7-8,15-18,21H2,1-4H3,(H,32,35).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 515.65 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16979832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).