methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate

C13H17ClN2O3 — CID 108992829

IUPACmethyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
SMILESCCCNC(=O)CNc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-6-15-12(17)8-16-11-7-9(13(18)19-2)4-5-10(11)14/h4-5,7,16H,3,6,8H2,1-2H3,(H,15,17)
InChIKeyLROZORVPBKWPCL-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.06
Rot. Bonds6

About methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate

methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate (PubChem CID 108992829) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
PubChem CID108992829
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namemethyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
SMILESCCCNC(=O)CNc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-6-15-12(17)8-16-11-7-9(13(18)19-2)4-5-10(11)14/h4-5,7,16H,3,6,8H2,1-2H3,(H,15,17)
InChIKeyLROZORVPBKWPCL-UHFFFAOYSA-N
XLogP2.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 109001310
methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 109000570
methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 108992903
methyl 4-chloro-3-[[2-(2,6-diethylanilino)-2-oxoethyl]amino]benzoate
CID 109008060
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 4-chloro-3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009027
methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
CID 109015451
methyl 4-chloro-3-[[2-(2-methoxyanilino)acetyl]amino]benzoate
CID 109009016
methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009549
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
CID 113176501
methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
CID 113000001

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate (CID 108992829) is methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate is CCCNC(=O)CNc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The InChIKey is LROZORVPBKWPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-6-15-12(17)8-16-11-7-9(13(18)19-2)4-5-10(11)14/h4-5,7,16H,3,6,8H2,1-2H3,(H,15,17).
What are the key properties of methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate?
methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate has a molecular weight of 284.74 g/mol, XLogP of 2.06, 6 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-oxo-2-(propylamino)ethyl]amino]benzoate is sourced from PubChem (CID 108992829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).