methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate

C16H15BrN2O3 — CID 108992383

IUPACmethyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C16H15BrN2O3/c1-10-3-8-14(13(17)9-10)19-16(21)18-12-6-4-11(5-7-12)15(20)22-2/h3-9H,1-2H3,(H2,18,19,21)
InChIKeyLUSBHSQTALXDFU-UHFFFAOYSA-N
MW363.21 g/mol
LogP4.19
Rot. Bonds3

About methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate

methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate (PubChem CID 108992383) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate
PubChem CID108992383
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Namemethyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C16H15BrN2O3/c1-10-3-8-14(13(17)9-10)19-16(21)18-12-6-4-11(5-7-12)15(20)22-2/h3-9H,1-2H3,(H2,18,19,21)
InChIKeyLUSBHSQTALXDFU-UHFFFAOYSA-N
XLogP4.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylphenyl)-3-(2-bromo-4-methylphenyl)urea
CID 61345655
methyl 4-[(2-methoxy-5-methylphenyl)carbamoylamino]benzoate
CID 108992050
1-(2-bromo-4-methylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108991373
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
1-(2-bromo-4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866764
methyl 4-[[5-[(4-methoxycarbonylphenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]carbamoylamino]benzoate
CID 23605079
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303
1-(4-amino-2-bromophenyl)-3-(4-methylphenyl)urea
CID 43551396
methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate
CID 1323538
1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108992513
1-(2-bromo-4-methylphenyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778328
1-(2-bromo-4-methylphenyl)-3-(3-chlorophenyl)urea
CID 4549529

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate (CID 108992383) is methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate?
The InChIKey is LUSBHSQTALXDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-10-3-8-14(13(17)9-10)19-16(21)18-12-6-4-11(5-7-12)15(20)22-2/h3-9H,1-2H3,(H2,18,19,21).
What are the key properties of methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate?
methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate has a molecular weight of 363.21 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 108992383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).