methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate

C16H16ClN3O3 — CID 154752929

IUPACmethyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCc2cccnc2)c1C
InChIInChI=1S/C16H16ClN3O3/c1-10-12(15(21)23-2)5-6-13(17)14(10)20-16(22)19-9-11-4-3-7-18-8-11/h3-8H,9H2,1-2H3,(H2,19,20,22)
InChIKeyXCQFRBJJSAQINT-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.15
Rot. Bonds4

About methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate

methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate (PubChem CID 154752929) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate
PubChem CID154752929
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Namemethyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCc2cccnc2)c1C
InChIInChI=1S/C16H16ClN3O3/c1-10-12(15(21)23-2)5-6-13(17)14(10)20-16(22)19-9-11-4-3-7-18-8-11/h3-8H,9H2,1-2H3,(H2,19,20,22)
InChIKeyXCQFRBJJSAQINT-UHFFFAOYSA-N
XLogP3.15
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416
1-(3-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47032706
1-(2-methoxy-5-methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3797502
methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109157989
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165068871
1-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610132
1-[(3-methoxy-4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 60569732
1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125736
3-chloro-6-(methylamino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 62187059

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate?
The IUPAC name of methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate (CID 154752929) is methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate?
The canonical SMILES for methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate is COC(=O)c1ccc(Cl)c(NC(=O)NCc2cccnc2)c1C.
What is the InChIKey of methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate?
The InChIKey is XCQFRBJJSAQINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-10-12(15(21)23-2)5-6-13(17)14(10)20-16(22)19-9-11-4-3-7-18-8-11/h3-8H,9H2,1-2H3,(H2,19,20,22).
What are the key properties of methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate?
methyl 4-chloro-2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate has a molecular weight of 333.78 g/mol, XLogP of 3.15, 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-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 154752929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).