[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate

C25H30N4O4 — CID 55426324

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(C(=O)Nc2ccccc2)C1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H30N4O4/c30-23(26-21-10-12-22(13-11-21)28-14-4-5-15-28)18-33-24(31)19-7-6-16-29(17-19)25(32)27-20-8-2-1-3-9-20/h1-3,8-13,19H,4-7,14-18H2,(H,26,30)(H,27,32)
InChIKeyYUNKAPKFNGZOMN-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.71
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate (PubChem CID 55426324) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
PubChem CID55426324
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(C(=O)Nc2ccccc2)C1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H30N4O4/c30-23(26-21-10-12-22(13-11-21)28-14-4-5-15-28)18-33-24(31)19-7-6-16-29(17-19)25(32)27-20-8-2-1-3-9-20/h1-3,8-13,19H,4-7,14-18H2,(H,26,30)(H,27,32)
InChIKeyYUNKAPKFNGZOMN-UHFFFAOYSA-N
XLogP3.71
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426064
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426149
[2-(4-acetamidophenyl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426124
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426204
[2-oxo-2-(4-phenoxyanilino)ethyl] 1-propanoylpiperidine-3-carboxylate
CID 55818110
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 95591572
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426103
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 95351124
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55444689
1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122076825
[2-(4-ethylanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836753
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16607005

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate (CID 55426324) is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate is O=C(COC(=O)C1CCCN(C(=O)Nc2ccccc2)C1)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The InChIKey is YUNKAPKFNGZOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c30-23(26-21-10-12-22(13-11-21)28-14-4-5-15-28)18-33-24(31)19-7-6-16-29(17-19)25(32)27-20-8-2-1-3-9-20/h1-3,8-13,19H,4-7,14-18H2,(H,26,30)(H,27,32).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate is sourced from PubChem (CID 55426324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).