3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid

C16H15BrN2O3 — CID 108901553

IUPAC3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1cccc(Br)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H15BrN2O3/c17-13-5-1-3-11(9-13)7-8-18-16(22)19-14-6-2-4-12(10-14)15(20)21/h1-6,9-10H,7-8H2,(H,20,21)(H2,18,19,22)
InChIKeyOPWSOGJPKJIYEQ-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.51
Rot. Bonds5

About 3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid

3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid (PubChem CID 108901553) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
PubChem CID108901553
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1cccc(Br)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H15BrN2O3/c17-13-5-1-3-11(9-13)7-8-18-16(22)19-14-6-2-4-12(10-14)15(20)21/h1-6,9-10H,7-8H2,(H,20,21)(H2,18,19,22)
InChIKeyOPWSOGJPKJIYEQ-UHFFFAOYSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-bromophenyl)ethyl]-3-naphthalen-2-ylurea
CID 108901727
2-[4-[2-(3-bromophenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108901676
1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 108901627
1-(4-aminophenyl)-3-[2-(3-bromophenyl)ethyl]urea
CID 108897082
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea
CID 108901661
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108901668
1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866790
1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 113217528
3-[3-(methylamino)propylcarbamoylamino]benzoic acid
CID 61404161
4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
CID 108901120

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid (CID 108901553) is 3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid is O=C(NCCc1cccc(Br)c1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid?
The InChIKey is OPWSOGJPKJIYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c17-13-5-1-3-11(9-13)7-8-18-16(22)19-14-6-2-4-12(10-14)15(20)21/h1-6,9-10H,7-8H2,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid?
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid has a molecular weight of 363.21 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 108901553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).