[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate

C26H32N4O4 — CID 95351124

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C26H32N4O4/c31-24(29-16-14-28(15-17-29)18-21-8-3-1-4-9-21)20-34-25(32)22-10-7-13-30(19-22)26(33)27-23-11-5-2-6-12-23/h1-6,8-9,11-12,22H,7,10,13-20H2,(H,27,33)/t22-/m1/s1
InChIKeyZHIYKNNZFWLMSH-JOCHJYFZSA-N
MW464.57 g/mol
LogP2.82
Rot. Bonds6

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate (PubChem CID 95351124) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate
PubChem CID95351124
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C26H32N4O4/c31-24(29-16-14-28(15-17-29)18-21-8-3-1-4-9-21)20-34-25(32)22-10-7-13-30(19-22)26(33)27-23-11-5-2-6-12-23/h1-6,8-9,11-12,22H,7,10,13-20H2,(H,27,33)/t22-/m1/s1
InChIKeyZHIYKNNZFWLMSH-JOCHJYFZSA-N
XLogP2.82
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 95591572
3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 84927779
[2-(4-acetamidophenyl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426124
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426324
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 27271014
(3-carbamoylphenyl)methyl 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55634436
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
(3S)-1-N-phenyl-3-N-phenylmethoxypiperidine-1,3-dicarboxamide
CID 32578740
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426204

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate (CID 95351124) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate is O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate?
The InChIKey is ZHIYKNNZFWLMSH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32N4O4/c31-24(29-16-14-28(15-17-29)18-21-8-3-1-4-9-21)20-34-25(32)22-10-7-13-30(19-22)26(33)27-23-11-5-2-6-12-23/h1-6,8-9,11-12,22H,7,10,13-20H2,(H,27,33)/t22-/m1/s1.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate is sourced from PubChem (CID 95351124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).