2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid

C15H21NO5 — CID 106244270

IUPAC2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCOCC(O)CCNC(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C15H21NO5/c1-9-4-5-10(2)13(15(19)20)12(9)14(18)16-7-6-11(17)8-21-3/h4-5,11,17H,6-8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeySTPFHEVMHYMPGA-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.13
Rot. Bonds7

About 2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid

2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid (PubChem CID 106244270) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid
PubChem CID106244270
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCOCC(O)CCNC(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C15H21NO5/c1-9-4-5-10(2)13(15(19)20)12(9)14(18)16-7-6-11(17)8-21-3/h4-5,11,17H,6-8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeySTPFHEVMHYMPGA-UHFFFAOYSA-N
XLogP1.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429122
2-[2-(2-methoxyethoxy)ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429010
2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243310
2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid
CID 114163853
3-chloro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzamide
CID 107168176
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-4-methylbenzamide
CID 103876983
N-(3-hydroxy-4-methoxybutyl)-2-methylpyridine-3-carboxamide
CID 103876978
1-(3-hydroxy-4-methoxybutyl)-3-phenylurea
CID 103875503
(E)-N-(3-hydroxy-4-methoxybutyl)-3-phenylprop-2-enamide
CID 113343565
5-chloro-N-(3-hydroxy-4-methoxybutyl)thiophene-2-carboxamide
CID 103877510
1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea
CID 103875504
2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 106248370

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid (CID 106244270) is 2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid is COCC(O)CCNC(=O)c1c(C)ccc(C)c1C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid?
The InChIKey is STPFHEVMHYMPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-9-4-5-10(2)13(15(19)20)12(9)14(18)16-7-6-11(17)8-21-3/h4-5,11,17H,6-8H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid?
2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 106244270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).