methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate

C16H15ClN2O3 — CID 2228342

IUPACmethyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C16H15ClN2O3/c1-10-6-7-11(15(20)22-2)8-14(10)19-16(21)18-13-5-3-4-12(17)9-13/h3-9H,1-2H3,(H2,18,19,21)
InChIKeyPHWMIZUMJPLSFQ-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.08
Rot. Bonds3

About methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate

methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate (PubChem CID 2228342) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate
PubChem CID2228342
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Namemethyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C16H15ClN2O3/c1-10-6-7-11(15(20)22-2)8-14(10)19-16(21)18-13-5-3-4-12(17)9-13/h3-9H,1-2H3,(H2,18,19,21)
InChIKeyPHWMIZUMJPLSFQ-UHFFFAOYSA-N
XLogP4.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 25496543
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296
methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
CID 109037981
methyl 3-[(2-chlorophenyl)carbamoylamino]benzoate
CID 43404884
methyl 3-[(2,4-dimethylphenyl)carbamoylamino]benzoate
CID 108991298
dimethyl 2-[(3,4-dimethylphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 46859737
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 108992359
3-[(4-chlorophenyl)carbamoylamino]-4-methylbenzoate
CID 7657756
methyl 4-methyl-3-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 32642709
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate (CID 2228342) is methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate?
The InChIKey is PHWMIZUMJPLSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-6-7-11(15(20)22-2)8-14(10)19-16(21)18-13-5-3-4-12(17)9-13/h3-9H,1-2H3,(H2,18,19,21).
What are the key properties of methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate?
methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate has a molecular weight of 318.76 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate is sourced from PubChem (CID 2228342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).