ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate

C24H30N2O4 — CID 1124472

IUPACethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C24H30N2O4/c1-3-30-23(28)24(19-7-5-4-6-8-19)14-17-26(18-15-24)16-13-22(27)25-20-9-11-21(29-2)12-10-20/h4-12H,3,13-18H2,1-2H3,(H,25,27)
InChIKeyLGXGQDAJELHLHT-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.62
Rot. Bonds8

About ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 1124472) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate
PubChem CID1124472
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Nameethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C24H30N2O4/c1-3-30-23(28)24(19-7-5-4-6-8-19)14-17-26(18-15-24)16-13-22(27)25-20-9-11-21(29-2)12-10-20/h4-12H,3,13-18H2,1-2H3,(H,25,27)
InChIKeyLGXGQDAJELHLHT-UHFFFAOYSA-N
XLogP3.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate (CID 1124472) is ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is LGXGQDAJELHLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-3-30-23(28)24(19-7-5-4-6-8-19)14-17-26(18-15-24)16-13-22(27)25-20-9-11-21(29-2)12-10-20/h4-12H,3,13-18H2,1-2H3,(H,25,27).
What are the key properties of ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 1124472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).