methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate

C16H14Cl2N2O3 — CID 1294805

IUPACmethyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O3/c1-23-15(21)11-4-2-3-5-14(11)20-16(22)19-9-10-6-7-12(17)13(18)8-10/h2-8H,9H2,1H3,(H2,19,20,22)
InChIKeyYJAUCZSYUXGVLA-UHFFFAOYSA-N
MW353.21 g/mol
LogP4.10
Rot. Bonds4

About methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate

methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate (PubChem CID 1294805) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate
PubChem CID1294805
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Namemethyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O3/c1-23-15(21)11-4-2-3-5-14(11)20-16(22)19-9-10-6-7-12(17)13(18)8-10/h2-8H,9H2,1H3,(H2,19,20,22)
InChIKeyYJAUCZSYUXGVLA-UHFFFAOYSA-N
XLogP4.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 3844619
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoate
CID 35727693
methyl 2-[(2,5-dichlorophenyl)carbamoylamino]benzoate
CID 12761941
butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
CID 3404417
methyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 108507696
ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen
CID 144718509
1-[(3,4-dichlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)urea
CID 3868754
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
CID 108891044
methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
CID 108877937
4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
CID 170554504
ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100593471

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate (CID 1294805) is methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate?
The InChIKey is YJAUCZSYUXGVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-23-15(21)11-4-2-3-5-14(11)20-16(22)19-9-10-6-7-12(17)13(18)8-10/h2-8H,9H2,1H3,(H2,19,20,22).
What are the key properties of methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate?
methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate has a molecular weight of 353.21 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 1294805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).