2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide

C31H45N3O3 — CID 16994142

IUPAC2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide
SMILESCCCCCCCCCn1c(CCCCCNC(=O)Cc2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C31H45N3O3/c1-4-5-6-7-8-9-15-22-34-27-17-13-12-16-26(27)33-30(34)18-11-10-14-21-32-31(35)24-25-19-20-28(36-2)29(23-25)37-3/h12-13,16-17,19-20,23H,4-11,14-15,18,21-22,24H2,1-3H3,(H,32,35)
InChIKeyXIIUYCHCVHRSRC-UHFFFAOYSA-N
MW507.72 g/mol
LogP6.88
Rot. Bonds18

About 2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide (PubChem CID 16994142) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide
PubChem CID16994142
Molecular FormulaC31H45N3O3
Molecular Weight507.72 g/mol
Exact Mass507.35
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide
SMILESCCCCCCCCCn1c(CCCCCNC(=O)Cc2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C31H45N3O3/c1-4-5-6-7-8-9-15-22-34-27-17-13-12-16-26(27)33-30(34)18-11-10-14-21-32-31(35)24-25-19-20-28(36-2)29(23-25)37-3/h12-13,16-17,19-20,23H,4-11,14-15,18,21-22,24H2,1-3H3,(H,32,35)
InChIKeyXIIUYCHCVHRSRC-UHFFFAOYSA-N
XLogP6.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 56.88
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

2-(3,4-dimethoxyphenyl)-N-[3-(1-propylbenzimidazol-2-yl)propyl]acetamide
CID 16985669
N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16994215
2-(3,4-dimethoxyphenyl)-N-[5-(1-prop-2-ynylbenzimidazol-2-yl)pentyl]acetamide
CID 16994134
2-(3,4-dimethoxyphenyl)-N-[5-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16994234
2-(4-methoxyphenyl)-N-[3-(1-nonylbenzimidazol-2-yl)propyl]acetamide
CID 16985520
N-[3-(1-hexylbenzimidazol-2-yl)propyl]-2-(4-methoxyphenyl)acetamide
CID 16985517
2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide
CID 16994201
2-phenyl-N-[5-(1-undecylbenzimidazol-2-yl)pentyl]acetamide
CID 16993334
3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983788
2-(3,4-dimethoxyphenyl)-N-[2-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979798
2-(3,4-dimethoxyphenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
CID 16994209
N-[5-(1-decylbenzimidazol-2-yl)pentyl]-2-(4-phenylphenyl)acetamide
CID 16994305

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide (CID 16994142) is 2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide is CCCCCCCCCn1c(CCCCCNC(=O)Cc2ccc(OC)c(OC)c2)nc2ccccc21.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide?
The InChIKey is XIIUYCHCVHRSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3/c1-4-5-6-7-8-9-15-22-34-27-17-13-12-16-26(27)33-30(34)18-11-10-14-21-32-31(35)24-25-19-20-28(36-2)29(23-25)37-3/h12-13,16-17,19-20,23H,4-11,14-15,18,21-22,24H2,1-3H3,(H,32,35).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide has a molecular weight of 507.72 g/mol, XLogP of 6.88, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide is sourced from PubChem (CID 16994142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).