ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane

C18H28N4O2 — CID 166143272

IUPACethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane
SMILESCC.O=[N+]([O-])c1ccc(N2CC3(C2)CN(C2CCNCC2)C3)cc1
InChIInChI=1S/C16H22N4O2.C2H6/c21-20(22)15-3-1-13(2-4-15)18-9-16(10-18)11-19(12-16)14-5-7-17-8-6-14;1-2/h1-4,14,17H,5-12H2;1-2H3
InChIKeyAJURCRTVFIZKHJ-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.49
Rot. Bonds3

About ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane

ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane (PubChem CID 166143272) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Nameethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane
PubChem CID166143272
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nameethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane
SMILESCC.O=[N+]([O-])c1ccc(N2CC3(C2)CN(C2CCNCC2)C3)cc1
InChIInChI=1S/C16H22N4O2.C2H6/c21-20(22)15-3-1-13(2-4-15)18-9-16(10-18)11-19(12-16)14-5-7-17-8-6-14;1-2/h1-4,14,17H,5-12H2;1-2H3
InChIKeyAJURCRTVFIZKHJ-UHFFFAOYSA-N
XLogP2.49
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane?
The IUPAC name of ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane (CID 166143272) is ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane is CC.O=[N+]([O-])c1ccc(N2CC3(C2)CN(C2CCNCC2)C3)cc1.
What is the InChIKey of ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane?
The InChIKey is AJURCRTVFIZKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C2H6/c21-20(22)15-3-1-13(2-4-15)18-9-16(10-18)11-19(12-16)14-5-7-17-8-6-14;1-2/h1-4,14,17H,5-12H2;1-2H3.
What are the key properties of ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane?
ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane has a molecular weight of 332.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 166143272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).