3-hydroxy-4-(propylcarbamoylamino)benzoic acid

C11H14N2O4 — CID 60829260

IUPAC3-hydroxy-4-(propylcarbamoylamino)benzoic acid
SMILESCCCNC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C11H14N2O4/c1-2-5-12-11(17)13-8-4-3-7(10(15)16)6-9(8)14/h3-4,6,14H,2,5H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyOMDRYBOFHFDTPU-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.62
Rot. Bonds4

About 3-hydroxy-4-(propylcarbamoylamino)benzoic acid

3-hydroxy-4-(propylcarbamoylamino)benzoic acid (PubChem CID 60829260) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-hydroxy-4-(propylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(propylcarbamoylamino)benzoic acid
PubChem CID60829260
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-hydroxy-4-(propylcarbamoylamino)benzoic acid
SMILESCCCNC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C11H14N2O4/c1-2-5-12-11(17)13-8-4-3-7(10(15)16)6-9(8)14/h3-4,6,14H,2,5H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyOMDRYBOFHFDTPU-UHFFFAOYSA-N
XLogP1.62
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 61201369
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
4-[(5-amino-5-oxopentyl)carbamoylamino]-3-hydroxybenzoic acid
CID 106238737
4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid
CID 106239371
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872
3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523745
1-(2,4-dihydroxyphenyl)-3-pentylurea
CID 10060116
3-hydroxy-4-(octylamino)benzoic acid
CID 22040304
3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63924927
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(propylcarbamoylamino)benzoic acid?
The IUPAC name of 3-hydroxy-4-(propylcarbamoylamino)benzoic acid (CID 60829260) is 3-hydroxy-4-(propylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(propylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(propylcarbamoylamino)benzoic acid is CCCNC(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(propylcarbamoylamino)benzoic acid?
The InChIKey is OMDRYBOFHFDTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-5-12-11(17)13-8-4-3-7(10(15)16)6-9(8)14/h3-4,6,14H,2,5H2,1H3,(H,15,16)(H2,12,13,17).
What are the key properties of 3-hydroxy-4-(propylcarbamoylamino)benzoic acid?
3-hydroxy-4-(propylcarbamoylamino)benzoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(propylcarbamoylamino)benzoic acid is sourced from PubChem (CID 60829260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).