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

C21H23N3O5 — CID 51323771

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O5/c1-14(16-6-7-19-20(12-16)29-13-28-19)22-21(25)15-8-10-23(11-9-15)17-4-2-3-5-18(17)24(26)27/h2-7,12,14-15H,8-11,13H2,1H3,(H,22,25)
InChIKeyXIVVHIFXDWDZIS-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.42
Rot. Bonds5

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 51323771) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID51323771
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O5/c1-14(16-6-7-19-20(12-16)29-13-28-19)22-21(25)15-8-10-23(11-9-15)17-4-2-3-5-18(17)24(26)27/h2-7,12,14-15H,8-11,13H2,1H3,(H,22,25)
InChIKeyXIVVHIFXDWDZIS-UHFFFAOYSA-N
XLogP3.42
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 46600224
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55797624
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 134002034
4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672858
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42980896
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 43000012
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9263355

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 51323771) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is CC(NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is XIVVHIFXDWDZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14(16-6-7-19-20(12-16)29-13-28-19)22-21(25)15-8-10-23(11-9-15)17-4-2-3-5-18(17)24(26)27/h2-7,12,14-15H,8-11,13H2,1H3,(H,22,25).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 51323771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).