methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate

C13H15ClN2O3 — CID 108992903

IUPACmethyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC(=O)NC2CC2)c1
InChIInChI=1S/C13H15ClN2O3/c1-19-13(18)8-2-5-10(14)11(6-8)15-7-12(17)16-9-3-4-9/h2,5-6,9,15H,3-4,7H2,1H3,(H,16,17)
InChIKeyGGNCJCRHWBDSKY-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.82
Rot. Bonds5

About methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate

methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate (PubChem CID 108992903) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
PubChem CID108992903
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Namemethyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC(=O)NC2CC2)c1
InChIInChI=1S/C13H15ClN2O3/c1-19-13(18)8-2-5-10(14)11(6-8)15-7-12(17)16-9-3-4-9/h2,5-6,9,15H,3-4,7H2,1H3,(H,16,17)
InChIKeyGGNCJCRHWBDSKY-UHFFFAOYSA-N
XLogP1.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 108992829
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225
methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009549
methyl 4-chloro-3-[[2-(2,6-diethylanilino)-2-oxoethyl]amino]benzoate
CID 109008060
methyl 4-chloro-3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009027
methyl 4-chloro-3-[[2-(2-methoxyanilino)acetyl]amino]benzoate
CID 109009016
methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]amino]benzoate
CID 108993498
methyl 3-[(3-aminocyclopentyl)amino]-4-chlorobenzoate
CID 79462743
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 61305550
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate (CID 108992903) is methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NCC(=O)NC2CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is GGNCJCRHWBDSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-19-13(18)8-2-5-10(14)11(6-8)15-7-12(17)16-9-3-4-9/h2,5-6,9,15H,3-4,7H2,1H3,(H,16,17).
What are the key properties of methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate?
methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate has a molecular weight of 282.73 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 108992903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).