ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate

C23H28N2O3 — CID 4914426

IUPACethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C23H28N2O3/c1-3-28-22(27)23(19-7-5-4-6-8-19)13-15-25(16-14-23)17-21(26)24-20-11-9-18(2)10-12-20/h4-12H,3,13-17H2,1-2H3,(H,24,26)
InChIKeyQXVOMKZKRFFDAG-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.53
Rot. Bonds6

About ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 4914426) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate
PubChem CID4914426
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nameethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C23H28N2O3/c1-3-28-22(27)23(19-7-5-4-6-8-19)13-15-25(16-14-23)17-21(26)24-20-11-9-18(2)10-12-20/h4-12H,3,13-17H2,1-2H3,(H,24,26)
InChIKeyQXVOMKZKRFFDAG-UHFFFAOYSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate (CID 4914426) is ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is QXVOMKZKRFFDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-3-28-22(27)23(19-7-5-4-6-8-19)13-15-25(16-14-23)17-21(26)24-20-11-9-18(2)10-12-20/h4-12H,3,13-17H2,1-2H3,(H,24,26).
What are the key properties of ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methylanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 4914426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).