2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid

C15H21NO4 — CID 103429166

IUPAC2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)N(C)CC(C)(C)O)c1C(=O)O
InChIInChI=1S/C15H21NO4/c1-9-6-7-10(2)12(14(18)19)11(9)13(17)16(5)8-15(3,4)20/h6-7,20H,8H2,1-5H3,(H,18,19)
InChIKeyBURLPHFPZCKZQH-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.84
Rot. Bonds4

About 2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid

2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid (PubChem CID 103429166) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid
PubChem CID103429166
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)N(C)CC(C)(C)O)c1C(=O)O
InChIInChI=1S/C15H21NO4/c1-9-6-7-10(2)12(14(18)19)11(9)13(17)16(5)8-15(3,4)20/h6-7,20H,8H2,1-5H3,(H,18,19)
InChIKeyBURLPHFPZCKZQH-UHFFFAOYSA-N
XLogP1.84
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,2-dimethylpropyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429016
N-(2-hydroxy-2-methylpropyl)-N,2,6-trimethylbenzamide
CID 113258432
2,6-dihydroxy-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 103749107
N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 13214665
2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79382052
2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429188
2-fluoro-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 104919951
3-acetamido-N-(2-hydroxy-2-methylpropyl)-N,4-dimethylbenzamide
CID 111663043
4-fluoro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
CID 115746037
N-(2-hydroxy-2-methylpropyl)-N,6-dimethylpyridine-2-carboxamide
CID 79290588
N-(2-hydroxy-2-methylpropyl)-N,2-dimethyl-1H-pyrrole-3-carboxamide
CID 111831410
N-(2-hydroxy-2-methylpropyl)-N-methyl-2-(4-methylbenzoyl)benzamide
CID 111697880

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid (CID 103429166) is 2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)N(C)CC(C)(C)O)c1C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid?
The InChIKey is BURLPHFPZCKZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-6-7-10(2)12(14(18)19)11(9)13(17)16(5)8-15(3,4)20/h6-7,20H,8H2,1-5H3,(H,18,19).
What are the key properties of 2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid?
2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).