methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate

C12H15ClN2O3 — CID 55096991

IUPACmethyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
SMILESCNC(C)C(=O)Nc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C12H15ClN2O3/c1-7(14-2)11(16)15-10-6-8(13)4-5-9(10)12(17)18-3/h4-7,14H,1-3H3,(H,15,16)
InChIKeyVTBHVXQTJLLOED-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.67
Rot. Bonds4

About methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate

methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate (PubChem CID 55096991) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
PubChem CID55096991
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Namemethyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
SMILESCNC(C)C(=O)Nc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C12H15ClN2O3/c1-7(14-2)11(16)15-10-6-8(13)4-5-9(10)12(17)18-3/h4-7,14H,1-3H3,(H,15,16)
InChIKeyVTBHVXQTJLLOED-UHFFFAOYSA-N
XLogP1.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
CID 163684546
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894323
methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate
CID 81084917
methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate
CID 113481640
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
dimethyl 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 1358412
methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate
CID 65264248
methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate
CID 79203242
methyl 4-chloro-2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]benzoate
CID 39977655

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate?
The IUPAC name of methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate (CID 55096991) is methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate is CNC(C)C(=O)Nc1cc(Cl)ccc1C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate?
The InChIKey is VTBHVXQTJLLOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(14-2)11(16)15-10-6-8(13)4-5-9(10)12(17)18-3/h4-7,14H,1-3H3,(H,15,16).
What are the key properties of methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate?
methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate has a molecular weight of 270.72 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate is sourced from PubChem (CID 55096991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).