N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride

C15H23ClN4O4 — CID 173278279

IUPACN'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride
SMILESCl.NC(=NOCC(O)(CN1CCCCC1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H22N4O4.ClH/c16-14(13-7-3-1-4-8-13)17-23-12-15(20,19(21)22)11-18-9-5-2-6-10-18;/h1,3-4,7-8,20H,2,5-6,9-12H2,(H2,16,17);1H
InChIKeyDDCFRRMLDDSQFG-UHFFFAOYSA-N
MW358.83 g/mol
LogP1.20
Rot. Bonds7

About N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride

N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride (PubChem CID 173278279) has the molecular formula C15H23ClN4O4 and a molecular weight of 358.83 g/mol. Its IUPAC name is N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride
PubChem CID173278279
Molecular FormulaC15H23ClN4O4
Molecular Weight358.83 g/mol
Exact Mass358.14
IUPAC NameN'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride
SMILESCl.NC(=NOCC(O)(CN1CCCCC1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H22N4O4.ClH/c16-14(13-7-3-1-4-8-13)17-23-12-15(20,19(21)22)11-18-9-5-2-6-10-18;/h1,3-4,7-8,20H,2,5-6,9-12H2,(H2,16,17);1H
InChIKeyDDCFRRMLDDSQFG-UHFFFAOYSA-N
XLogP1.20
TPSA114.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride (CID 173278279) is N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride is Cl.NC(=NOCC(O)(CN1CCCCC1)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride?
The InChIKey is DDCFRRMLDDSQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4.ClH/c16-14(13-7-3-1-4-8-13)17-23-12-15(20,19(21)22)11-18-9-5-2-6-10-18;/h1,3-4,7-8,20H,2,5-6,9-12H2,(H2,16,17);1H.
What are the key properties of N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride?
N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride has a molecular weight of 358.83 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 173278279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).