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

C15H21NO4 — CID 103429129

IUPAC2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCCC(C)(O)CNC(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C15H21NO4/c1-5-15(4,20)8-16-13(17)11-9(2)6-7-10(3)12(11)14(18)19/h6-7,20H,5,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyMGWIABMXYIJGGF-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.89
Rot. Bonds5

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

2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid (PubChem CID 103429129) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid
PubChem CID103429129
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCCC(C)(O)CNC(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C15H21NO4/c1-5-15(4,20)8-16-13(17)11-9(2)6-7-10(3)12(11)14(18)19/h6-7,20H,5,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyMGWIABMXYIJGGF-UHFFFAOYSA-N
XLogP1.89
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-2-methylpropyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429282
N-(2-hydroxy-2-methylbutyl)-4-methylbenzamide
CID 65109665
3,6-dimethyl-2-(2,3,3-trimethylbutylcarbamoyl)benzoic acid
CID 103429237
4-fluoro-N-(2-hydroxy-2-methylbutyl)benzamide
CID 65107691
4-bromo-N-(2-hydroxy-2-methylbutyl)benzamide
CID 65111325
N-(2-hydroxy-2-methylbutyl)-4,5-dimethylthiophene-2-carboxamide
CID 65112566
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,6-dimethylbenzamide
CID 103839801
2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 106840416
2-amino-N-(2-hydroxy-2-methylbutyl)-6-methoxybenzamide
CID 81420537
phenyl N-(2-hydroxy-2-methylbutyl)carbamate
CID 65110904
3,5-dibromo-N-(2-hydroxy-2-methylbutyl)benzamide
CID 103908910
2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
CID 107846487

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid (CID 103429129) is 2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid is CCC(C)(O)CNC(=O)c1c(C)ccc(C)c1C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid?
The InChIKey is MGWIABMXYIJGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-15(4,20)8-16-13(17)11-9(2)6-7-10(3)12(11)14(18)19/h6-7,20H,5,8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid?
2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).