3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid

C13H18N2O4 — CID 62338545

IUPAC3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N(C)CC(C)O
InChIInChI=1S/C13H18N2O4/c1-8-4-5-10(12(17)18)6-11(8)14-13(19)15(3)7-9(2)16/h4-6,9,16H,7H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyHFHLMNPFIUNWRY-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.54
Rot. Bonds4

About 3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid

3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid (PubChem CID 62338545) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
PubChem CID62338545
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N(C)CC(C)O
InChIInChI=1S/C13H18N2O4/c1-8-4-5-10(12(17)18)6-11(8)14-13(19)15(3)7-9(2)16/h4-6,9,16H,7H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyHFHLMNPFIUNWRY-UHFFFAOYSA-N
XLogP1.54
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 81058106
2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122076338
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429218
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid
CID 122079022
4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 64517335
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-[[cyclopentyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61194333

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid (CID 62338545) is 3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)N(C)CC(C)O.
What is the InChIKey of 3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
The InChIKey is HFHLMNPFIUNWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-4-5-10(12(17)18)6-11(8)14-13(19)15(3)7-9(2)16/h4-6,9,16H,7H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 62338545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).