methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate

C16H15BrN2O3 — CID 1323538

IUPACmethyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C16H15BrN2O3/c1-10-3-6-12(7-4-10)18-16(21)19-14-8-5-11(17)9-13(14)15(20)22-2/h3-9H,1-2H3,(H2,18,19,21)
InChIKeyABGVVHCHQBCTFO-UHFFFAOYSA-N
MW363.21 g/mol
LogP4.19
Rot. Bonds3

About methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate

methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate (PubChem CID 1323538) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate
PubChem CID1323538
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Namemethyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C16H15BrN2O3/c1-10-3-6-12(7-4-10)18-16(21)19-14-8-5-11(17)9-13(14)15(20)22-2/h3-9H,1-2H3,(H2,18,19,21)
InChIKeyABGVVHCHQBCTFO-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

methyl 5-bromo-2-(phenylcarbamoylamino)benzoate
CID 939786
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate
CID 108992383
1-(4-bromophenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 17284854
1-(4-bromophenyl)-3-(2,5-dimethylphenyl)urea
CID 108869298
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
methyl 5-bromo-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 8867148
methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
CID 19168737
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
methyl 5-bromo-2-[(2-bromobenzoyl)amino]benzoate
CID 19168688
1-(4-bromo-2,5-dimethoxyphenyl)-3-(4-methylphenyl)urea
CID 19170100
1-(5-bromo-2-methylphenyl)-3-(4-methoxyphenyl)urea
CID 43806631

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate?
The IUPAC name of methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate (CID 1323538) is methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate is COC(=O)c1cc(Br)ccc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate?
The InChIKey is ABGVVHCHQBCTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-10-3-6-12(7-4-10)18-16(21)19-14-8-5-11(17)9-13(14)15(20)22-2/h3-9H,1-2H3,(H2,18,19,21).
What are the key properties of methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate?
methyl 5-bromo-2-[(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 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 1323538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).