2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid

C14H19NO4 — CID 106840416

IUPAC2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCCCCO)c1C(=O)O
InChIInChI=1S/C14H19NO4/c1-9-5-6-10(2)12(14(18)19)11(9)13(17)15-7-3-4-8-16/h5-6,16H,3-4,7-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyVNHIVWZQJSEWCT-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.50
Rot. Bonds6

About 2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid

2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid (PubChem CID 106840416) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
PubChem CID106840416
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCCCCO)c1C(=O)O
InChIInChI=1S/C14H19NO4/c1-9-5-6-10(2)12(14(18)19)11(9)13(17)15-7-3-4-8-16/h5-6,16H,3-4,7-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyVNHIVWZQJSEWCT-UHFFFAOYSA-N
XLogP1.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
CID 107846487
2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429022
2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429122
2-[2-(2-methoxyethoxy)ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429010
4-tert-butyl-N-(3-hydroxypropyl)-2,6-dimethylbenzamide
CID 96666562
2-fluoro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 113351832
5-fluoro-N-(6-hydroxyhexyl)-2-methylbenzamide
CID 103919616
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429053
4-fluoro-N-(4-hydroxybutyl)-2-methylbenzamide
CID 106841516
N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
CID 107323824
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
N-(4-hydroxybutyl)-5-methylfuran-2-carboxamide
CID 106843396

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid (CID 106840416) is 2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)NCCCCO)c1C(=O)O.
What is the InChIKey of 2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid?
The InChIKey is VNHIVWZQJSEWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-5-6-10(2)12(14(18)19)11(9)13(17)15-7-3-4-8-16/h5-6,16H,3-4,7-8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid?
2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 106840416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).