3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid

C16H15ClN2O4 — CID 108879707

IUPAC3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1cccc(C(=O)O)c1)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O4/c1-10(23-14-7-5-12(17)6-8-14)18-16(22)19-13-4-2-3-11(9-13)15(20)21/h2-10H,1H3,(H,20,21)(H2,18,19,22)
InChIKeyZYHBHZQYUDVFQI-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.58
Rot. Bonds5

About 3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid

3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid (PubChem CID 108879707) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is 3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid
PubChem CID108879707
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1cccc(C(=O)O)c1)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O4/c1-10(23-14-7-5-12(17)6-8-14)18-16(22)19-13-4-2-3-11(9-13)15(20)21/h2-10H,1H3,(H,20,21)(H2,18,19,22)
InChIKeyZYHBHZQYUDVFQI-UHFFFAOYSA-N
XLogP3.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid
CID 108879726
3-[2-(4-chlorophenoxy)propanoylamino]benzoic acid
CID 19176856
1-[1-(4-chlorophenoxy)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 108879704
1-(3-bromophenyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea
CID 108871145
1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea
CID 108879855
3-[(4-chlorophenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17197361
methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate
CID 2676529
3-[[(2R)-2-phenoxypropanoyl]amino]benzoic acid
CID 974931
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8864581
(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 94016671
3-[2-(4-chlorophenoxy)propanoylamino]-N-(3-methylphenyl)benzamide
CID 43877483

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid (CID 108879707) is 3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid is CC(NC(=O)Nc1cccc(C(=O)O)c1)Oc1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid?
The InChIKey is ZYHBHZQYUDVFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-10(23-14-7-5-12(17)6-8-14)18-16(22)19-13-4-2-3-11(9-13)15(20)21/h2-10H,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid?
3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid has a molecular weight of 334.76 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 108879707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).