3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide

C27H37N3O3 — CID 16983788

IUPAC3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
SMILESCCCCCCCCn1c(CCCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C27H37N3O3/c1-4-5-6-7-8-11-19-30-23-14-10-9-13-22(23)29-26(30)15-12-18-28-27(31)21-16-17-24(32-2)25(20-21)33-3/h9-10,13-14,16-17,20H,4-8,11-12,15,18-19H2,1-3H3,(H,28,31)
InChIKeyBILLHQUSTKFJJR-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.78
Rot. Bonds14

About 3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide

3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide (PubChem CID 16983788) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
PubChem CID16983788
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
SMILESCCCCCCCCn1c(CCCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C27H37N3O3/c1-4-5-6-7-8-11-19-30-23-14-10-9-13-22(23)29-26(30)15-12-18-28-27(31)21-16-17-24(32-2)25(20-21)33-3/h9-10,13-14,16-17,20H,4-8,11-12,15,18-19H2,1-3H3,(H,28,31)
InChIKeyBILLHQUSTKFJJR-UHFFFAOYSA-N
XLogP5.78
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.78
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

N-[3-(1-butylbenzimidazol-2-yl)propyl]-3,4-dimethoxybenzamide
CID 4688660
N-[2-(1-hexylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 16976831
3,4-dimethoxy-N-[3-(1-propylbenzimidazol-2-yl)propyl]benzamide
CID 4548357
N-[3-(1-decylbenzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide
CID 16983942
3,4-dimethoxy-N-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]propyl]benzamide
CID 16983900
3,4-dimethoxy-N-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 7080090
N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983867
3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990960
N-[3-(1-butylbenzimidazol-2-yl)propyl]-4-methoxybenzamide
CID 16984092
2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide
CID 16994142
N-[3-(1-undecylbenzimidazol-2-yl)propyl]benzamide
CID 16982202
3,4-dimethoxy-N-[2-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976863

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide (CID 16983788) is 3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide is CCCCCCCCn1c(CCCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21.
What is the InChIKey of 3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide?
The InChIKey is BILLHQUSTKFJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-4-5-6-7-8-11-19-30-23-14-10-9-13-22(23)29-26(30)15-12-18-28-27(31)21-16-17-24(32-2)25(20-21)33-3/h9-10,13-14,16-17,20H,4-8,11-12,15,18-19H2,1-3H3,(H,28,31).
What are the key properties of 3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide?
3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide has a molecular weight of 451.61 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide is sourced from PubChem (CID 16983788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).