5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid

C14H18N2O4 — CID 106191120

IUPAC5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid
SMILESCOc1ccc(NC(=O)NCC=C(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-9(2)6-7-15-14(19)16-12-5-4-10(20-3)8-11(12)13(17)18/h4-6,8H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyUAHJKSBLILJQCA-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.48
Rot. Bonds5

About 5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid

5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid (PubChem CID 106191120) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid
PubChem CID106191120
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid
SMILESCOc1ccc(NC(=O)NCC=C(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-9(2)6-7-15-14(19)16-12-5-4-10(20-3)8-11(12)13(17)18/h4-6,8H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyUAHJKSBLILJQCA-UHFFFAOYSA-N
XLogP2.48
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198
2-(cyclopropylmethylcarbamoylamino)-5-methoxybenzoic acid
CID 113305078
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 115412131
5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 115412279
2-(diethylcarbamoylamino)-5-methoxybenzoic acid
CID 113304987
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid
CID 104829305
2-(cyclobutylcarbamoylamino)-5-methoxybenzoic acid
CID 115412235
5-methoxy-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 115412185
2-(heptanoylamino)-5-methoxybenzoic acid
CID 115410928
5-methoxy-2-(octanoylamino)benzoic acid
CID 78980039
2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid
CID 115412229
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid?
The IUPAC name of 5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid (CID 106191120) is 5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid is COc1ccc(NC(=O)NCC=C(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid?
The InChIKey is UAHJKSBLILJQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(2)6-7-15-14(19)16-12-5-4-10(20-3)8-11(12)13(17)18/h4-6,8H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid?
5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106191120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).