2-[methyl(3-methylbutyl)carbamoyl]benzoic acid

C14H19NO3 — CID 60948718

IUPAC2-[methyl(3-methylbutyl)carbamoyl]benzoic acid
SMILESCC(C)CCN(C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-10(2)8-9-15(3)13(16)11-6-4-5-7-12(11)14(17)18/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyQASHCVKMPIOYJG-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.50
Rot. Bonds5

About 2-[methyl(3-methylbutyl)carbamoyl]benzoic acid

2-[methyl(3-methylbutyl)carbamoyl]benzoic acid (PubChem CID 60948718) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[methyl(3-methylbutyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[methyl(3-methylbutyl)carbamoyl]benzoic acid
PubChem CID60948718
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[methyl(3-methylbutyl)carbamoyl]benzoic acid
SMILESCC(C)CCN(C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-10(2)8-9-15(3)13(16)11-6-4-5-7-12(11)14(17)18/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyQASHCVKMPIOYJG-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-(methylamino)-N-(3-methylbutyl)benzamide
CID 61377480
2-(ethylamino)-N-methyl-N-(3-methylbutyl)benzamide
CID 62177256
2-[2-methoxyethyl(methyl)carbamoyl]benzoic acid
CID 61041287
2-[methyl(3-methylbutyl)amino]benzoic acid
CID 61428885
N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide
CID 87020392
2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid
CID 81059788
2-amino-N-methyl-N-(3-methylbutyl)pyridine-3-carboxamide
CID 62185668
3-bromo-2-chloro-N-methyl-N-(3-methylbutyl)benzamide
CID 103988541
2-[2-(2-hydroxyethoxy)ethyl-methylcarbamoyl]benzoic acid
CID 114243031
2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide
CID 61429076
1-N,2-N-bis(2-hydroxyethyl)-1-N,2-N-dimethylbenzene-1,2-dicarboxamide
CID 54303134
2-amino-N-methyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 62185839

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-methylbutyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[methyl(3-methylbutyl)carbamoyl]benzoic acid (CID 60948718) is 2-[methyl(3-methylbutyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[methyl(3-methylbutyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[methyl(3-methylbutyl)carbamoyl]benzoic acid is CC(C)CCN(C)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl(3-methylbutyl)carbamoyl]benzoic acid?
The InChIKey is QASHCVKMPIOYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)8-9-15(3)13(16)11-6-4-5-7-12(11)14(17)18/h4-7,10H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[methyl(3-methylbutyl)carbamoyl]benzoic acid?
2-[methyl(3-methylbutyl)carbamoyl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-methylbutyl)carbamoyl]benzoic acid is sourced from PubChem (CID 60948718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).