methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate

C28H30N2O3 — CID 170355482

IUPACmethyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC(=O)N(c2ccccc2)c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H30N2O3/c1-33-27(32)28(17-19-29(20-18-28)22-23-11-5-2-6-12-23)21-26(31)30(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16H,17-22H2,1H3
InChIKeyQKWGYXCHGADNJZ-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.20
Rot. Bonds7

About methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate

methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate (PubChem CID 170355482) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate
PubChem CID170355482
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Namemethyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC(=O)N(c2ccccc2)c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H30N2O3/c1-33-27(32)28(17-19-29(20-18-28)22-23-11-5-2-6-12-23)21-26(31)30(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16H,17-22H2,1H3
InChIKeyQKWGYXCHGADNJZ-UHFFFAOYSA-N
XLogP5.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid
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CID 88579615
CID 88579615
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
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ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
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2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-diphenylacetamide
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CID 19705341

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate (CID 170355482) is methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate is COC(=O)C1(CC(=O)N(c2ccccc2)c2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate?
The InChIKey is QKWGYXCHGADNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-33-27(32)28(17-19-29(20-18-28)22-23-11-5-2-6-12-23)21-26(31)30(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16H,17-22H2,1H3.
What are the key properties of methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate?
methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 170355482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).