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

C13H15ClN2O4 — CID 61182662

IUPAC5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)NCC2CC2)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H15ClN2O4/c1-20-11-5-10(9(14)4-8(11)12(17)18)16-13(19)15-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyAHOYVJOXMGLGIV-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.58
Rot. Bonds5

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

5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid (PubChem CID 61182662) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
PubChem CID61182662
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)NCC2CC2)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H15ClN2O4/c1-20-11-5-10(9(14)4-8(11)12(17)18)16-13(19)15-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyAHOYVJOXMGLGIV-UHFFFAOYSA-N
XLogP2.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618222
5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid
CID 62416581
5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid
CID 61182726
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
2-(cyclopropylmethylcarbamoylamino)-5-methoxybenzoic acid
CID 113305078
5-chloro-2-methoxy-4-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 43406220
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027
5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
CID 61162189

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid (CID 61182662) is 5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid is COc1cc(NC(=O)NCC2CC2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid?
The InChIKey is AHOYVJOXMGLGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-20-11-5-10(9(14)4-8(11)12(17)18)16-13(19)15-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid?
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid has a molecular weight of 298.73 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid is sourced from PubChem (CID 61182662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).