5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid

C13H15ClN2O4 — CID 62416581

IUPAC5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)NC2CCC2)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H15ClN2O4/c1-20-11-6-10(9(14)5-8(11)12(17)18)16-13(19)15-7-3-2-4-7/h5-7H,2-4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKFQVWMGNWGJUJI-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.72
Rot. Bonds4

About 5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid

5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid (PubChem CID 62416581) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid
PubChem CID62416581
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)NC2CCC2)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H15ClN2O4/c1-20-11-6-10(9(14)5-8(11)12(17)18)16-13(19)15-7-3-2-4-7/h5-7H,2-4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKFQVWMGNWGJUJI-UHFFFAOYSA-N
XLogP2.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311
5-chloro-2-methoxy-4-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 43406220
2-(cyclobutylcarbamoylamino)-5-methoxybenzoic acid
CID 115412235
5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618222
3-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid
CID 150323577
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500
5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid
CID 61182726
methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate
CID 97311590

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid (CID 62416581) is 5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid is COc1cc(NC(=O)NC2CCC2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid?
The InChIKey is KFQVWMGNWGJUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-20-11-6-10(9(14)5-8(11)12(17)18)16-13(19)15-7-3-2-4-7/h5-7H,2-4H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid?
5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid has a molecular weight of 298.73 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid is sourced from PubChem (CID 62416581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).