2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid

C13H18N2O5 — CID 62997586

IUPAC2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
SMILESCOCCCN(C)C(=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C13H18N2O5/c1-15(6-3-7-20-2)13(19)14-9-4-5-10(12(17)18)11(16)8-9/h4-5,8,16H,3,6-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyHCCCAMFWTAJSLZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.59
Rot. Bonds6

About 2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid

2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 62997586) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
PubChem CID62997586
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
SMILESCOCCCN(C)C(=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C13H18N2O5/c1-15(6-3-7-20-2)13(19)14-9-4-5-10(12(17)18)11(16)8-9/h4-5,8,16H,3,6-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyHCCCAMFWTAJSLZ-UHFFFAOYSA-N
XLogP1.59
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62994916
2-[[3-methoxypropyl(methyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114506
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 62854589
3-[3-(aminomethyl)phenyl]-1-(3-methoxypropyl)-1-methylurea
CID 55140706
4-[[cyclopropyl(propyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 61194740
2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426173
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397
2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
CID 112662679
1-(3-methoxypropyl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 63008742
5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid
CID 63653548
4-[[ethyl(2-methoxyethyl)carbamoyl]amino]-2-methoxybenzoic acid
CID 107209438

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid (CID 62997586) is 2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid is COCCCN(C)C(=O)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is HCCCAMFWTAJSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-15(6-3-7-20-2)13(19)14-9-4-5-10(12(17)18)11(16)8-9/h4-5,8,16H,3,6-7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid?
2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 62997586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).