3,4-dimethoxy-N-octadecylbenzamide

C27H47NO3 — CID 20530777

IUPAC3,4-dimethoxy-N-octadecylbenzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-27(29)24-20-21-25(30-2)26(23-24)31-3/h20-21,23H,4-19,22H2,1-3H3,(H,28,29)
InChIKeyMBXQLVQKTLCFOA-UHFFFAOYSA-N
MW433.68 g/mol
LogP7.70
Rot. Bonds20

About 3,4-dimethoxy-N-octadecylbenzamide

3,4-dimethoxy-N-octadecylbenzamide (PubChem CID 20530777) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 3,4-dimethoxy-N-octadecylbenzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-octadecylbenzamide
PubChem CID20530777
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name3,4-dimethoxy-N-octadecylbenzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-27(29)24-20-21-25(30-2)26(23-24)31-3/h20-21,23H,4-19,22H2,1-3H3,(H,28,29)
InChIKeyMBXQLVQKTLCFOA-UHFFFAOYSA-N
XLogP7.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-4-hydroxy-3-methoxybenzamide
CID 177108145
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048248
N-[5-(diethylamino)pentyl]-3,4-dimethoxybenzamide
CID 110441376
4-N-(3,4-dimethoxyphenyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048755
3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822911
3,4-dimethoxy-N-[2-(pentylsulfamoyl)ethyl]benzamide
CID 7618935
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
3-ethoxy-N-(5-hydroxypentyl)-4-methoxybenzamide
CID 107319012
5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65397075
[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
CID 14096949
4-bromo-N-hexyl-3,5-dimethoxybenzamide
CID 32646709

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-octadecylbenzamide?
The IUPAC name of 3,4-dimethoxy-N-octadecylbenzamide (CID 20530777) is 3,4-dimethoxy-N-octadecylbenzamide.
What is the SMILES notation for 3,4-dimethoxy-N-octadecylbenzamide?
The canonical SMILES for 3,4-dimethoxy-N-octadecylbenzamide is CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3,4-dimethoxy-N-octadecylbenzamide?
The InChIKey is MBXQLVQKTLCFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-27(29)24-20-21-25(30-2)26(23-24)31-3/h20-21,23H,4-19,22H2,1-3H3,(H,28,29).
What are the key properties of 3,4-dimethoxy-N-octadecylbenzamide?
3,4-dimethoxy-N-octadecylbenzamide has a molecular weight of 433.68 g/mol, XLogP of 7.70, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-octadecylbenzamide is sourced from PubChem (CID 20530777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).