N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C16H25IN4O4 — CID 111082304

IUPACN'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/CC(O)COc2ccc([N+](=O)[O-])cc2)C1.I
InChIInChI=1S/C16H24N4O4.HI/c1-12-3-2-8-19(10-12)16(17)18-9-14(21)11-24-15-6-4-13(5-7-15)20(22)23;/h4-7,12,14,21H,2-3,8-11H2,1H3,(H2,17,18);1H
InChIKeyJLMVFMALYQLNAC-UHFFFAOYSA-N
MW464.30 g/mol
LogP2.00
Rot. Bonds6

About N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111082304) has the molecular formula C16H25IN4O4 and a molecular weight of 464.30 g/mol. Its IUPAC name is N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111082304
Molecular FormulaC16H25IN4O4
Molecular Weight464.30 g/mol
Exact Mass464.09
IUPAC NameN'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/CC(O)COc2ccc([N+](=O)[O-])cc2)C1.I
InChIInChI=1S/C16H24N4O4.HI/c1-12-3-2-8-19(10-12)16(17)18-9-14(21)11-24-15-6-4-13(5-7-15)20(22)23;/h4-7,12,14,21H,2-3,8-11H2,1H3,(H2,17,18);1H
InChIKeyJLMVFMALYQLNAC-UHFFFAOYSA-N
XLogP2.00
TPSA114.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111082626
N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperidine-1-carboximidamide
CID 111082627
N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide
CID 111082489
(3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide
CID 124908137
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
N'-[2-(4-fluorophenoxy)propyl]-3-methylpiperidine-1-carboximidamide
CID 111820282
N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111027183
N'-[2-(4-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111032344
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377316
3-methyl-N'-(3-phenoxypropyl)piperidine-1-carboximidamide
CID 111036940

Frequently Asked Questions

What is the IUPAC name of N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111082304) is N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is CC1CCCN(/C(N)=N/CC(O)COc2ccc([N+](=O)[O-])cc2)C1.I.
What is the InChIKey of N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is JLMVFMALYQLNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4.HI/c1-12-3-2-8-19(10-12)16(17)18-9-14(21)11-24-15-6-4-13(5-7-15)20(22)23;/h4-7,12,14,21H,2-3,8-11H2,1H3,(H2,17,18);1H.
What are the key properties of N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 464.30 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111082304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).