1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride

C17H26ClN3O2 — CID 119933268

IUPAC1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CCN2CCNCC23CCCCC3)cc1
InChIInChI=1S/C17H25N3O2.ClH/c21-20(22)16-6-4-15(5-7-16)8-12-19-13-11-18-14-17(19)9-2-1-3-10-17;/h4-7,18H,1-3,8-14H2;1H
InChIKeyNMHXEBHQRJTYLF-UHFFFAOYSA-N
MW339.87 g/mol
LogP3.17
Rot. Bonds4

About 1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride

1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride (PubChem CID 119933268) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
PubChem CID119933268
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CCN2CCNCC23CCCCC3)cc1
InChIInChI=1S/C17H25N3O2.ClH/c21-20(22)16-6-4-15(5-7-16)8-12-19-13-11-18-14-17(19)9-2-1-3-10-17;/h4-7,18H,1-3,8-14H2;1H
InChIKeyNMHXEBHQRJTYLF-UHFFFAOYSA-N
XLogP3.17
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride (CID 119933268) is 1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride is Cl.O=[N+]([O-])c1ccc(CCN2CCNCC23CCCCC3)cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
The InChIKey is NMHXEBHQRJTYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.ClH/c21-20(22)16-6-4-15(5-7-16)8-12-19-13-11-18-14-17(19)9-2-1-3-10-17;/h4-7,18H,1-3,8-14H2;1H.
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride is sourced from PubChem (CID 119933268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).