N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide

C25H28N4O6 — CID 41283279

IUPACN-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C25H28N4O6/c30-24(26-19-5-6-22-23(15-19)35-16-34-22)17-7-13-28(14-8-17)25(31)18-9-11-27(12-10-18)20-3-1-2-4-21(20)29(32)33/h1-6,15,17-18H,7-14,16H2,(H,26,30)
InChIKeyRWAZKWRTCFLSCZ-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.42
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide (PubChem CID 41283279) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
PubChem CID41283279
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C25H28N4O6/c30-24(26-19-5-6-22-23(15-19)35-16-34-22)17-7-13-28(14-8-17)25(31)18-9-11-27(12-10-18)20-3-1-2-4-21(20)29(32)33/h1-6,15,17-18H,7-14,16H2,(H,26,30)
InChIKeyRWAZKWRTCFLSCZ-UHFFFAOYSA-N
XLogP3.42
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.42
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

N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 26456696
N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 51301743
N-(4-iodophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 17494985
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 51323771
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
N-(4-carbamoylphenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9431636
N-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 39280111
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
N-(1,3-benzodioxol-5-yl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118777
N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55722368
1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 41167121

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide (CID 41283279) is N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is RWAZKWRTCFLSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c30-24(26-19-5-6-22-23(15-19)35-16-34-22)17-7-13-28(14-8-17)25(31)18-9-11-27(12-10-18)20-3-1-2-4-21(20)29(32)33/h1-6,15,17-18H,7-14,16H2,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 41283279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).