[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

C21H20N4O5 — CID 7835751

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H20N4O5/c22-13-15-5-7-17(8-6-15)23-20(26)14-30-21(27)16-9-11-24(12-10-16)18-3-1-2-4-19(18)25(28)29/h1-8,16H,9-12,14H2,(H,23,26)
InChIKeyDFWSJNKFPMWHHQ-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.86
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 7835751) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID7835751
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H20N4O5/c22-13-15-5-7-17(8-6-15)23-20(26)14-30-21(27)16-9-11-24(12-10-16)18-3-1-2-4-19(18)25(28)29/h1-8,16H,9-12,14H2,(H,23,26)
InChIKeyDFWSJNKFPMWHHQ-UHFFFAOYSA-N
XLogP2.86
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835561
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31660979
[2-(cyclohexylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835754
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765971
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
(4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 26892015
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 29313766
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835530
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31641305
N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 7835751) is [2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is N#Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is DFWSJNKFPMWHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c22-13-15-5-7-17(8-6-15)23-20(26)14-30-21(27)16-9-11-24(12-10-16)18-3-1-2-4-19(18)25(28)29/h1-8,16H,9-12,14H2,(H,23,26).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 7835751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).