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

C15H23ClN4O3 — CID 18766249

IUPAC3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride
SMILESCl.N/C(=N/OCCCN1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3.ClH/c16-15(13-6-4-7-14(12-13)19(20)21)17-22-11-5-10-18-8-2-1-3-9-18;/h4,6-7,12H,1-3,5,8-11H2,(H2,16,17);1H
InChIKeyURUOELZTOSKUQF-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.53
Rot. Bonds7

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

3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride (PubChem CID 18766249) has the molecular formula C15H23ClN4O3 and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride
PubChem CID18766249
Molecular FormulaC15H23ClN4O3
Molecular Weight342.83 g/mol
Exact Mass342.15
IUPAC Name3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride
SMILESCl.N/C(=N/OCCCN1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3.ClH/c16-15(13-6-4-7-14(12-13)19(20)21)17-22-11-5-10-18-8-2-1-3-9-18;/h4,6-7,12H,1-3,5,8-11H2,(H2,16,17);1H
InChIKeyURUOELZTOSKUQF-UHFFFAOYSA-N
XLogP2.53
TPSA93.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
N'-(3-piperidin-1-ylpropoxy)pyridine-3-carboximidamide;dihydrochloride
CID 87475486
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
N'-(2-hydroxy-2-nitro-3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride
CID 173278279
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
CID 24626894
N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 76935388

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride?
The IUPAC name of 3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride (CID 18766249) is 3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride is Cl.N/C(=N/OCCCN1CCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride?
The InChIKey is URUOELZTOSKUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.ClH/c16-15(13-6-4-7-14(12-13)19(20)21)17-22-11-5-10-18-8-2-1-3-9-18;/h4,6-7,12H,1-3,5,8-11H2,(H2,16,17);1H.
What are the key properties of 3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride?
3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N'-(3-piperidin-1-ylpropoxy)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 18766249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).