N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide

C22H36IN3O3 — CID 109447736

IUPACN'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)Oc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H35N3O3.HI/c1-18(28-20-8-4-3-5-9-20)16-24-22(23-2)25-13-11-19(12-14-25)27-17-21-10-6-7-15-26-21;/h3-5,8-9,18-19,21H,6-7,10-17H2,1-2H3,(H,23,24);1H
InChIKeyFXBAFSYHZQVZJB-UHFFFAOYSA-N
MW517.45 g/mol
LogP3.70
Rot. Bonds7

About N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447736) has the molecular formula C22H36IN3O3 and a molecular weight of 517.45 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide
PubChem CID109447736
Molecular FormulaC22H36IN3O3
Molecular Weight517.45 g/mol
Exact Mass517.18
IUPAC NameN'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)Oc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H35N3O3.HI/c1-18(28-20-8-4-3-5-9-20)16-24-22(23-2)25-13-11-19(12-14-25)27-17-21-10-6-7-15-26-21;/h3-5,8-9,18-19,21H,6-7,10-17H2,1-2H3,(H,23,24);1H
InChIKeyFXBAFSYHZQVZJB-UHFFFAOYSA-N
XLogP3.70
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-(2,2-difluoroethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448276
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447431
N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-thiophen-2-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 109447746
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448362
N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109447896
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449452
N'-methyl-N-(3-methyl-2-pyridin-3-ylbutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449617
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448866
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109447822
N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 109449296
N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 109448364
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447379

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide (CID 109447736) is N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)Oc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is FXBAFSYHZQVZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3.HI/c1-18(28-20-8-4-3-5-9-20)16-24-22(23-2)25-13-11-19(12-14-25)27-17-21-10-6-7-15-26-21;/h3-5,8-9,18-19,21H,6-7,10-17H2,1-2H3,(H,23,24);1H.
What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide?
N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 517.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).