5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid

C14H18N2O3 — CID 63023487

IUPAC5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)NCC2CC2)cc(C(=O)O)c1C
InChIInChI=1S/C14H18N2O3/c1-8-5-11(6-12(9(8)2)13(17)18)16-14(19)15-7-10-3-4-10/h5-6,10H,3-4,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyCABPEHGMLXPUGN-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.53
Rot. Bonds4

About 5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid

5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid (PubChem CID 63023487) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid
PubChem CID63023487
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)NCC2CC2)cc(C(=O)O)c1C
InChIInChI=1S/C14H18N2O3/c1-8-5-11(6-12(9(8)2)13(17)18)16-14(19)15-7-10-3-4-10/h5-6,10H,3-4,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyCABPEHGMLXPUGN-UHFFFAOYSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopropylmethyl)-3-(3,5-dimethylphenyl)urea
CID 5188255
5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61183183
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
4-(cyclopropylmethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61181096
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
2,3-dimethyl-5-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 63279593
5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,3-dimethylbenzoic acid
CID 63022456
2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
CID 63021042
5-[[2-(cyclopentylamino)acetyl]amino]-2,3-dimethylbenzoic acid
CID 63020173
2,3-dimethyl-5-(thiane-2-carbonylamino)benzoic acid
CID 80594176
5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61199881
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid?
The IUPAC name of 5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid (CID 63023487) is 5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid is Cc1cc(NC(=O)NCC2CC2)cc(C(=O)O)c1C.
What is the InChIKey of 5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid?
The InChIKey is CABPEHGMLXPUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-8-5-11(6-12(9(8)2)13(17)18)16-14(19)15-7-10-3-4-10/h5-6,10H,3-4,7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid?
5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid is sourced from PubChem (CID 63023487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).