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

C24H40IN3O3 — CID 109447896

IUPACN'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C24H39N3O3.HI/c1-25-24(26-14-6-8-17-28-19-21-9-3-2-4-10-21)27-15-12-22(13-16-27)30-20-23-11-5-7-18-29-23;/h2-4,9-10,22-23H,5-8,11-20H2,1H3,(H,25,26);1H
InChIKeyITHFPVQLDAJCOB-UHFFFAOYSA-N
MW545.51 g/mol
LogP4.23
Rot. Bonds10

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

N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447896) has the molecular formula C24H40IN3O3 and a molecular weight of 545.51 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
PubChem CID109447896
Molecular FormulaC24H40IN3O3
Molecular Weight545.51 g/mol
Exact Mass545.21
IUPAC NameN'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C24H39N3O3.HI/c1-25-24(26-14-6-8-17-28-19-21-9-3-2-4-10-21)27-15-12-22(13-16-27)30-20-23-11-5-7-18-29-23;/h2-4,9-10,22-23H,5-8,11-20H2,1H3,(H,25,26);1H
InChIKeyITHFPVQLDAJCOB-UHFFFAOYSA-N
XLogP4.23
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorophenyl)methoxy]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448213
N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 109448364
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109449094
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447451
N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448804
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447415
N'-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447795
N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446659
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447442
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446754
N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 109447736

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide (CID 109447896) is N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCOCc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is ITHFPVQLDAJCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3.HI/c1-25-24(26-14-6-8-17-28-19-21-9-3-2-4-10-21)27-15-12-22(13-16-27)30-20-23-11-5-7-18-29-23;/h2-4,9-10,22-23H,5-8,11-20H2,1H3,(H,25,26);1H.
What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide?
N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 4.23, 10 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-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).