5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid

C16H15BrN2O3 — CID 130551080

IUPAC5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1NC(=O)NCc1ccccc1
InChIInChI=1S/C16H15BrN2O3/c1-10-7-13(17)12(15(20)21)8-14(10)19-16(22)18-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyWVTJSZZPUYCPCD-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.78
Rot. Bonds4

About 5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid

5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid (PubChem CID 130551080) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is 5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid.

Molecular Properties

Compound Name5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid
PubChem CID130551080
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1NC(=O)NCc1ccccc1
InChIInChI=1S/C16H15BrN2O3/c1-10-7-13(17)12(15(20)21)8-14(10)19-16(22)18-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyWVTJSZZPUYCPCD-UHFFFAOYSA-N
XLogP3.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea
CID 103816632
1-benzyl-3-(2-bromo-5-chlorophenyl)urea
CID 103786178
3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
1-benzyl-3-(4-bromo-2-hydroxyphenyl)urea
CID 15645616
1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335
1-benzyl-3-[2-(dimethylamino)phenyl]urea
CID 47202175
1-benzyl-3-(5-bromo-2-fluorophenyl)urea
CID 103658658
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea
CID 108898947

Frequently Asked Questions

What is the IUPAC name of 5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid?
The IUPAC name of 5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid (CID 130551080) is 5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid.
What is the SMILES notation for 5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid?
The canonical SMILES for 5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid is Cc1cc(Br)c(C(=O)O)cc1NC(=O)NCc1ccccc1.
What is the InChIKey of 5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid?
The InChIKey is WVTJSZZPUYCPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-10-7-13(17)12(15(20)21)8-14(10)19-16(22)18-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid?
5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid has a molecular weight of 363.21 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid is sourced from PubChem (CID 130551080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).