2-(butylcarbamoylamino)-5-methoxybenzoic acid

C13H18N2O4 — CID 115411198

IUPAC2-(butylcarbamoylamino)-5-methoxybenzoic acid
SMILESCCCCNC(=O)Nc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C13H18N2O4/c1-3-4-7-14-13(18)15-11-6-5-9(19-2)8-10(11)12(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyUYEMPZVUBLRMPY-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.32
Rot. Bonds6

About 2-(butylcarbamoylamino)-5-methoxybenzoic acid

2-(butylcarbamoylamino)-5-methoxybenzoic acid (PubChem CID 115411198) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(butylcarbamoylamino)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(butylcarbamoylamino)-5-methoxybenzoic acid
PubChem CID115411198
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(butylcarbamoylamino)-5-methoxybenzoic acid
SMILESCCCCNC(=O)Nc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C13H18N2O4/c1-3-4-7-14-13(18)15-11-6-5-9(19-2)8-10(11)12(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyUYEMPZVUBLRMPY-UHFFFAOYSA-N
XLogP2.32
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(pentylcarbamoylamino)benzoic acid
CID 115412008
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 115412131
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871
2-(heptanoylamino)-5-methoxybenzoic acid
CID 115410928
5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid
CID 106191120
5-methoxy-2-(octanoylamino)benzoic acid
CID 78980039
2-(cyclopropylmethylcarbamoylamino)-5-methoxybenzoic acid
CID 113305078
5-methoxy-2-(propylamino)benzoic acid
CID 54594237
4-methoxy-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 115412206
2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid
CID 115412229
5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 115412279
1-(2-amino-4-methoxyphenyl)-3-propylurea
CID 28785607

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoylamino)-5-methoxybenzoic acid?
The IUPAC name of 2-(butylcarbamoylamino)-5-methoxybenzoic acid (CID 115411198) is 2-(butylcarbamoylamino)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(butylcarbamoylamino)-5-methoxybenzoic acid?
The canonical SMILES for 2-(butylcarbamoylamino)-5-methoxybenzoic acid is CCCCNC(=O)Nc1ccc(OC)cc1C(=O)O.
What is the InChIKey of 2-(butylcarbamoylamino)-5-methoxybenzoic acid?
The InChIKey is UYEMPZVUBLRMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-4-7-14-13(18)15-11-6-5-9(19-2)8-10(11)12(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(butylcarbamoylamino)-5-methoxybenzoic acid?
2-(butylcarbamoylamino)-5-methoxybenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoylamino)-5-methoxybenzoic acid is sourced from PubChem (CID 115411198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).