bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate

C37H38N4O7 — CID 176894862

IUPACbis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1C1CCN(Cc2ccccc2)CC1)Oc1ccc([N+](=O)[O-])cc1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H38N4O7/c42-37(47-35-13-11-31(40(43)44)23-33(35)29-15-19-38(20-16-29)25-27-7-3-1-4-8-27)48-36-14-12-32(41(45)46)24-34(36)30-17-21-39(22-18-30)26-28-9-5-2-6-10-28/h1-14,23-24,29-30H,15-22,25-26H2
InChIKeyJQTGFLDHHFGNNX-UHFFFAOYSA-N
MW650.73 g/mol
LogP7.84
Rot. Bonds10

About bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate

bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate (PubChem CID 176894862) has the molecular formula C37H38N4O7 and a molecular weight of 650.73 g/mol. Its IUPAC name is bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate
PubChem CID176894862
Molecular FormulaC37H38N4O7
Molecular Weight650.73 g/mol
Exact Mass650.27
IUPAC Namebis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1C1CCN(Cc2ccccc2)CC1)Oc1ccc([N+](=O)[O-])cc1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H38N4O7/c42-37(47-35-13-11-31(40(43)44)23-33(35)29-15-19-38(20-16-29)25-27-7-3-1-4-8-27)48-36-14-12-32(41(45)46)24-34(36)30-17-21-39(22-18-30)26-28-9-5-2-6-10-28/h1-14,23-24,29-30H,15-22,25-26H2
InChIKeyJQTGFLDHHFGNNX-UHFFFAOYSA-N
XLogP7.84
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide
CID 142777077
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate
CID 18919766
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide
CID 27106961
2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene
CID 171774334
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione
CID 10385042
[1-[(4-nitrophenyl)methyl]piperidin-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 15636670

Frequently Asked Questions

What is the IUPAC name of bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate (CID 176894862) is bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1C1CCN(Cc2ccccc2)CC1)Oc1ccc([N+](=O)[O-])cc1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate?
The InChIKey is JQTGFLDHHFGNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O7/c42-37(47-35-13-11-31(40(43)44)23-33(35)29-15-19-38(20-16-29)25-27-7-3-1-4-8-27)48-36-14-12-32(41(45)46)24-34(36)30-17-21-39(22-18-30)26-28-9-5-2-6-10-28/h1-14,23-24,29-30H,15-22,25-26H2.
What are the key properties of bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate?
bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate has a molecular weight of 650.73 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate is sourced from PubChem (CID 176894862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).