4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid

C18H19NO3 — CID 82071678

IUPAC4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid
SMILESCCN(C(=O)CCc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-2-19(16-6-4-3-5-7-16)17(20)13-10-14-8-11-15(12-9-14)18(21)22/h3-9,11-12H,2,10,13H2,1H3,(H,21,22)
InChIKeyZQUGSWPZRWLXCN-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.37
Rot. Bonds6

About 4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid

4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid (PubChem CID 82071678) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid
PubChem CID82071678
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid
SMILESCCN(C(=O)CCc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-2-19(16-6-4-3-5-7-16)17(20)13-10-14-8-11-15(12-9-14)18(21)22/h3-9,11-12H,2,10,13H2,1H3,(H,21,22)
InChIKeyZQUGSWPZRWLXCN-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,5-dimethylphenyl)-N-ethyl-3-phenylpropanamide
CID 52574490
4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 82071551
3-[3-amino-4-(diethylamino)phenyl]-N-ethyl-N-phenylpropanamide
CID 39131020
3-(2-aminophenyl)-N-ethyl-N-phenylpropanamide
CID 28713899
[2-(N-ethylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2391741
N,N'-diethyl-N,N'-diphenylpropanediamide
CID 14847934
4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
CID 119179454
N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-phenylpropanamide
CID 55817357
N-ethyl-N-phenyloctadecanamide
CID 151424183
ethane;4-propylbenzoic acid
CID 91047964
N-ethyl-3-(1-methylpyrrol-2-yl)-N-phenylpropanamide
CID 110700732
4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 119179256

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid (CID 82071678) is 4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid is CCN(C(=O)CCc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid?
The InChIKey is ZQUGSWPZRWLXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-19(16-6-4-3-5-7-16)17(20)13-10-14-8-11-15(12-9-14)18(21)22/h3-9,11-12H,2,10,13H2,1H3,(H,21,22).
What are the key properties of 4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid?
4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 82071678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).