4-methyl-3-(propanoylamino)benzoate

C11H12NO3- — CID 4745923

IUPAC4-methyl-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cc(C(=O)[O-])ccc1C
InChIInChI=1S/C11H13NO3/c1-3-10(13)12-9-6-8(11(14)15)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)/p-1
InChIKeyUZFFAVZVIXETGB-UHFFFAOYSA-M
MW206.22 g/mol
LogP0.71
Rot. Bonds3

About 4-methyl-3-(propanoylamino)benzoate

4-methyl-3-(propanoylamino)benzoate (PubChem CID 4745923) has the molecular formula C11H12NO3- and a molecular weight of 206.22 g/mol. Its IUPAC name is 4-methyl-3-(propanoylamino)benzoate.

Molecular Properties

Compound Name4-methyl-3-(propanoylamino)benzoate
PubChem CID4745923
Molecular FormulaC11H12NO3-
Molecular Weight206.22 g/mol
Exact Mass206.08
IUPAC Name4-methyl-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cc(C(=O)[O-])ccc1C
InChIInChI=1S/C11H13NO3/c1-3-10(13)12-9-6-8(11(14)15)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)/p-1
InChIKeyUZFFAVZVIXETGB-UHFFFAOYSA-M
XLogP0.71
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-(propanoylamino)benzoic acid
CID 888092
N,N,4-trimethyl-3-(propanoylamino)benzamide
CID 60650905
4-methyl-3-(propanoylamino)-N-propan-2-ylbenzamide
CID 131895786
3-[[3-[(5-carboxylato-2-methylphenyl)carbamoyl]benzoyl]amino]-4-methylbenzoate
CID 6982314
N-[3-[(2-bromoacetyl)amino]-4-methylphenyl]propanamide
CID 63680059
N-[4-(2-bromoacetyl)-2-methylphenyl]propanamide
CID 123771315
3-benzamido-4-methyl-N-[4-(propanoylamino)phenyl]benzamide
CID 55788298
3-[(4-chlorophenyl)carbamoylamino]-4-methylbenzoate
CID 7657756
N-(2,5-dimethylphenyl)-4-(propanoylamino)benzamide
CID 17257324
3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 9322946
(3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate
CID 1218695
N-[4-methyl-3-(propanoylamino)phenyl]pyridine-4-carboxamide
CID 46761053

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(propanoylamino)benzoate?
The IUPAC name of 4-methyl-3-(propanoylamino)benzoate (CID 4745923) is 4-methyl-3-(propanoylamino)benzoate.
What is the SMILES notation for 4-methyl-3-(propanoylamino)benzoate?
The canonical SMILES for 4-methyl-3-(propanoylamino)benzoate is CCC(=O)Nc1cc(C(=O)[O-])ccc1C.
What is the InChIKey of 4-methyl-3-(propanoylamino)benzoate?
The InChIKey is UZFFAVZVIXETGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO3/c1-3-10(13)12-9-6-8(11(14)15)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)/p-1.
What are the key properties of 4-methyl-3-(propanoylamino)benzoate?
4-methyl-3-(propanoylamino)benzoate has a molecular weight of 206.22 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(propanoylamino)benzoate is sourced from PubChem (CID 4745923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).