methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate

C16H15BrN2O3 — CID 108897938

IUPACmethyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C16H15BrN2O3/c1-22-15(20)11-6-8-13(9-7-11)19-16(21)18-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H2,18,19,21)
InChIKeyCWPITZCSGQBDQG-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.56
Rot. Bonds4

About methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate

methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate (PubChem CID 108897938) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
PubChem CID108897938
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Namemethyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C16H15BrN2O3/c1-22-15(20)11-6-8-13(9-7-11)19-16(21)18-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H2,18,19,21)
InChIKeyCWPITZCSGQBDQG-UHFFFAOYSA-N
XLogP3.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3559637
1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea
CID 61414161
methyl 4-(cyanomethylcarbamoylamino)benzoate
CID 108864803
methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 7585238
methyl 4-[2-(2-methylphenyl)ethylcarbamoylamino]benzoate
CID 108899743
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate
CID 166872286
methyl N-[4-[(2-bromophenyl)methylamino]phenyl]carbamate
CID 43730286
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108962747
methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate
CID 47039872

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate (CID 108897938) is methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NCc2ccccc2Br)cc1.
What is the InChIKey of methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate?
The InChIKey is CWPITZCSGQBDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-22-15(20)11-6-8-13(9-7-11)19-16(21)18-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H2,18,19,21).
What are the key properties of methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate?
methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate has a molecular weight of 363.21 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 108897938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).