N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide

C24H38IN3O2 — CID 109447822

IUPACN'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(c2ccccc2)CCC1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C24H37N3O2.HI/c1-25-23(26-19-24(13-7-14-24)20-8-3-2-4-9-20)27-15-11-21(12-16-27)29-18-22-10-5-6-17-28-22;/h2-4,8-9,21-22H,5-7,10-19H2,1H3,(H,25,26);1H
InChIKeyKLGPDMCCISOJRN-UHFFFAOYSA-N
MW527.49 g/mol
LogP4.35
Rot. Bonds6

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

N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447822) has the molecular formula C24H38IN3O2 and a molecular weight of 527.49 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109447822
Molecular FormulaC24H38IN3O2
Molecular Weight527.49 g/mol
Exact Mass527.20
IUPAC NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(c2ccccc2)CCC1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C24H37N3O2.HI/c1-25-23(26-19-24(13-7-14-24)20-8-3-2-4-9-20)27-15-11-21(12-16-27)29-18-22-10-5-6-17-28-22;/h2-4,8-9,21-22H,5-7,10-19H2,1H3,(H,25,26);1H
InChIKeyKLGPDMCCISOJRN-UHFFFAOYSA-N
XLogP4.35
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-ethoxy-N'-methyl-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959772
N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447170
N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 109447736
N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109447896
N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 109448364
N-[(2-chlorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448859
N-(furan-2-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447400
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446754
N'-methyl-N-(naphthalen-1-ylmethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448727
N'-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447795
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447431
N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447258

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 109447822) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(c2ccccc2)CCC1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is KLGPDMCCISOJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2.HI/c1-25-23(26-19-24(13-7-14-24)20-8-3-2-4-9-20)27-15-11-21(12-16-27)29-18-22-10-5-6-17-28-22;/h2-4,8-9,21-22H,5-7,10-19H2,1H3,(H,25,26);1H.
What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide?
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 527.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).