[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate

C25H29N5O6 — CID 55426149

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C25H29N5O6/c31-23(28-15-13-27(14-16-28)21-8-10-22(11-9-21)30(34)35)18-36-24(32)19-5-4-12-29(17-19)25(33)26-20-6-2-1-3-7-20/h1-3,6-11,19H,4-5,12-18H2,(H,26,33)
InChIKeyKQFSJPJOIJLNON-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.73
Rot. Bonds6

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate (PubChem CID 55426149) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
PubChem CID55426149
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C25H29N5O6/c31-23(28-15-13-27(14-16-28)21-8-10-22(11-9-21)30(34)35)18-36-24(32)19-5-4-12-29(17-19)25(33)26-20-6-2-1-3-7-20/h1-3,6-11,19H,4-5,12-18H2,(H,26,33)
InChIKeyKQFSJPJOIJLNON-UHFFFAOYSA-N
XLogP2.73
TPSA125.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426324
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 95351124
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide
CID 25493170
[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-acetamidophenyl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426124
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426064
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 27271014
ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513134
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 7921184

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate (CID 55426149) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate is O=C(OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The InChIKey is KQFSJPJOIJLNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c31-23(28-15-13-27(14-16-28)21-8-10-22(11-9-21)30(34)35)18-36-24(32)19-5-4-12-29(17-19)25(33)26-20-6-2-1-3-7-20/h1-3,6-11,19H,4-5,12-18H2,(H,26,33).
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate is sourced from PubChem (CID 55426149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).