2-methyl-4-(2-methylpropanoylamino)benzoate

C12H14NO3- — CID 22303277

IUPAC2-methyl-4-(2-methylpropanoylamino)benzoate
SMILESCc1cc(NC(=O)C(C)C)ccc1C(=O)[O-]
InChIInChI=1S/C12H15NO3/c1-7(2)11(14)13-9-4-5-10(12(15)16)8(3)6-9/h4-7H,1-3H3,(H,13,14)(H,15,16)/p-1
InChIKeyVBLDZCITTQCJKW-UHFFFAOYSA-M
MW220.25 g/mol
LogP0.95
Rot. Bonds3

About 2-methyl-4-(2-methylpropanoylamino)benzoate

2-methyl-4-(2-methylpropanoylamino)benzoate (PubChem CID 22303277) has the molecular formula C12H14NO3- and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-methyl-4-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name2-methyl-4-(2-methylpropanoylamino)benzoate
PubChem CID22303277
Molecular FormulaC12H14NO3-
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name2-methyl-4-(2-methylpropanoylamino)benzoate
SMILESCc1cc(NC(=O)C(C)C)ccc1C(=O)[O-]
InChIInChI=1S/C12H15NO3/c1-7(2)11(14)13-9-4-5-10(12(15)16)8(3)6-9/h4-7H,1-3H3,(H,13,14)(H,15,16)/p-1
InChIKeyVBLDZCITTQCJKW-UHFFFAOYSA-M
XLogP0.95
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-aminopropanoyl]amino]-2-methyl-N-propan-2-ylbenzamide
CID 119321678
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(2S)-2-amino-N-(4-fluoro-3-methylphenyl)propanamide
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4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
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N-[6-(3,4-dimethylanilino)-3-pyridinyl]-2-methylpropanamide
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N-[4-(methanesulfonamido)-3-methylphenyl]-2-methylpropanamide
CID 34169606
3,4-dimethyl-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 893199
2-[(3,4-dimethylphenyl)carbamoyl]terephthalate
CID 7364814
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
N-(4-fluoro-3-methylphenyl)-2-hydroxypropanamide
CID 115140347
2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 171392933
2-methyl-N-[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 47041621

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylpropanoylamino)benzoate?
The IUPAC name of 2-methyl-4-(2-methylpropanoylamino)benzoate (CID 22303277) is 2-methyl-4-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for 2-methyl-4-(2-methylpropanoylamino)benzoate?
The canonical SMILES for 2-methyl-4-(2-methylpropanoylamino)benzoate is Cc1cc(NC(=O)C(C)C)ccc1C(=O)[O-].
What is the InChIKey of 2-methyl-4-(2-methylpropanoylamino)benzoate?
The InChIKey is VBLDZCITTQCJKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO3/c1-7(2)11(14)13-9-4-5-10(12(15)16)8(3)6-9/h4-7H,1-3H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 2-methyl-4-(2-methylpropanoylamino)benzoate?
2-methyl-4-(2-methylpropanoylamino)benzoate has a molecular weight of 220.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 22303277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).