1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid

C17H24N2O3 — CID 119906953

IUPAC1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCCN(C(=O)C(C)N1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-3-19(15-7-5-4-6-8-15)16(20)13(2)18-11-9-14(10-12-18)17(21)22/h4-8,13-14H,3,9-12H2,1-2H3,(H,21,22)
InChIKeyBOTNTHPJFAAKQN-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.22
Rot. Bonds5

About 1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid

1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid (PubChem CID 119906953) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
PubChem CID119906953
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCCN(C(=O)C(C)N1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-3-19(15-7-5-4-6-8-15)16(20)13(2)18-11-9-14(10-12-18)17(21)22/h4-8,13-14H,3,9-12H2,1-2H3,(H,21,22)
InChIKeyBOTNTHPJFAAKQN-UHFFFAOYSA-N
XLogP2.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-ethyl-2-(4-hydroxypiperidin-1-yl)-N-phenylpropanamide
CID 94333132
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N-ethyl-2-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]-N-phenylpropanamide
CID 111489569
N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-phenylpropanamide
CID 110881386
N-ethyl-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)piperazin-1-yl]-N-phenylpropanamide
CID 86904519
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-N-phenylpropanamide
CID 120758926
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-N-phenylpropanamide;hydrochloride
CID 120758925
4-[ethyl(phenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784653
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethyl-N-phenylpropanamide
CID 8799927
(2R)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
CID 8690029
1-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906793
1-[ethyl(phenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318507

Frequently Asked Questions

What is the IUPAC name of 1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid (CID 119906953) is 1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid is CCN(C(=O)C(C)N1CCC(C(=O)O)CC1)c1ccccc1.
What is the InChIKey of 1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is BOTNTHPJFAAKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-19(15-7-5-4-6-8-15)16(20)13(2)18-11-9-14(10-12-18)17(21)22/h4-8,13-14H,3,9-12H2,1-2H3,(H,21,22).
What are the key properties of 1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(N-ethylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119906953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).