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

C14H19NO4 — CID 103429122

IUPAC2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCCC(C)O)c1C(=O)O
InChIInChI=1S/C14H19NO4/c1-8-4-5-9(2)12(14(18)19)11(8)13(17)15-7-6-10(3)16/h4-5,10,16H,6-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyDZJNHCHRRSMAKT-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.50
Rot. Bonds5

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

2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid (PubChem CID 103429122) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
PubChem CID103429122
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCCC(C)O)c1C(=O)O
InChIInChI=1S/C14H19NO4/c1-8-4-5-9(2)12(14(18)19)11(8)13(17)15-7-6-10(3)16/h4-5,10,16H,6-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyDZJNHCHRRSMAKT-UHFFFAOYSA-N
XLogP1.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106244270
2,6-dihydroxy-N-(3-hydroxybutyl)benzamide
CID 103890654
2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 106840416
3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid
CID 103429237
2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
CID 107846487
2-[2-(2-methoxyethoxy)ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429010
4-hydroxy-N-(3-hydroxybutyl)-3-methylbenzamide
CID 103956091
4-hydroxy-N-(3-hydroxybutyl)benzamide
CID 64912837
2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429022
N-(3-hydroxybutyl)-2-[4-(2-methylpropyl)phenyl]acetamide
CID 111428861
2-amino-N-(3-hydroxybutyl)-6-methoxybenzamide
CID 81420949
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429053

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid (CID 103429122) is 2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)NCCC(C)O)c1C(=O)O.
What is the InChIKey of 2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid?
The InChIKey is DZJNHCHRRSMAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8-4-5-9(2)12(14(18)19)11(8)13(17)15-7-6-10(3)16/h4-5,10,16H,6-7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid?
2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).