5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid

C16H15ClN2O3 — CID 23444449

IUPAC5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
SMILESCC(NC(=O)Nc1ccc(Cl)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H15ClN2O3/c1-10(11-5-3-2-4-6-11)18-16(22)19-14-8-7-12(17)9-13(14)15(20)21/h2-10H,1H3,(H,20,21)(H2,18,19,22)
InChIKeyGDINVYKSPURKSW-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.92
Rot. Bonds4

About 5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid

5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid (PubChem CID 23444449) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
PubChem CID23444449
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
SMILESCC(NC(=O)Nc1ccc(Cl)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H15ClN2O3/c1-10(11-5-3-2-4-6-11)18-16(22)19-14-8-7-12(17)9-13(14)15(20)21/h2-10H,1H3,(H,20,21)(H2,18,19,22)
InChIKeyGDINVYKSPURKSW-UHFFFAOYSA-N
XLogP3.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
CID 61202417
1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792
5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61478844
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251
5-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61203622
1-(2-chlorophenyl)-3-[1-(4-chlorophenyl)ethyl]urea
CID 17182401
2-[(2-aminophenyl)carbamoylamino]-5-chlorobenzoic acid
CID 61404300
1-(2-fluorophenyl)-3-[(1S)-1-phenylethyl]urea
CID 6995379
5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232202

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid (CID 23444449) is 5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid is CC(NC(=O)Nc1ccc(Cl)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid?
The InChIKey is GDINVYKSPURKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10(11-5-3-2-4-6-11)18-16(22)19-14-8-7-12(17)9-13(14)15(20)21/h2-10H,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid?
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid has a molecular weight of 318.76 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 23444449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).