ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate

C18H24N2O4 — CID 3535939

IUPACethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2cccc(C(C)=O)c2)C1
InChIInChI=1S/C18H24N2O4/c1-3-24-18(23)15-7-5-9-20(11-15)12-17(22)19-16-8-4-6-14(10-16)13(2)21/h4,6,8,10,15H,3,5,7,9,11-12H2,1-2H3,(H,19,22)
InChIKeyQUSNKZSBKMIWHA-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.10
Rot. Bonds6

About ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate

ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 3535939) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID3535939
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2cccc(C(C)=O)c2)C1
InChIInChI=1S/C18H24N2O4/c1-3-24-18(23)15-7-5-9-20(11-15)12-17(22)19-16-8-4-6-14(10-16)13(2)21/h4,6,8,10,15H,3,5,7,9,11-12H2,1-2H3,(H,19,22)
InChIKeyQUSNKZSBKMIWHA-UHFFFAOYSA-N
XLogP2.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 3535939) is ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)Nc2cccc(C(C)=O)c2)C1.
What is the InChIKey of ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is QUSNKZSBKMIWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-24-18(23)15-7-5-9-20(11-15)12-17(22)19-16-8-4-6-14(10-16)13(2)21/h4,6,8,10,15H,3,5,7,9,11-12H2,1-2H3,(H,19,22).
What are the key properties of ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate?
ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 3535939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).