4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid

C13H16N2O3 — CID 114618004

IUPAC4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid
SMILESC=C(C)CNC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H16N2O3/c1-8(2)7-14-13(18)15-11-6-10(12(16)17)5-4-9(11)3/h4-6H,1,7H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyPOMKPOACFTVSNQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.39
Rot. Bonds4

About 4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid

4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid (PubChem CID 114618004) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid
PubChem CID114618004
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid
SMILESC=C(C)CNC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H16N2O3/c1-8(2)7-14-13(18)15-11-6-10(12(16)17)5-4-9(11)3/h4-6H,1,7H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyPOMKPOACFTVSNQ-UHFFFAOYSA-N
XLogP2.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572
3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid
CID 119219462
3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid
CID 102699684
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
CID 106216113
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825750
3-(furan-2-ylmethylcarbamoylamino)-4-methylbenzoic acid
CID 61189153
1-(5-acetyl-2-methylphenyl)-3-(3-methylbutyl)urea
CID 110618442
2-[(5-tert-butyl-2-methylphenyl)carbamoylamino]acetic acid
CID 82501431
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid (CID 114618004) is 4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid is C=C(C)CNC(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid?
The InChIKey is POMKPOACFTVSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)7-14-13(18)15-11-6-10(12(16)17)5-4-9(11)3/h4-6H,1,7H2,2-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid?
4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114618004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).