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

C21H33ClIN3O2 — CID 109446754

IUPACN-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccccc1Cl)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H32ClN3O2.HI/c1-23-21(24-12-9-17-6-2-3-8-20(17)22)25-13-10-18(11-14-25)27-16-19-7-4-5-15-26-19;/h2-3,6,8,18-19H,4-5,7,9-16H2,1H3,(H,23,24);1H
InChIKeyYUMIQMGSTOBUTC-UHFFFAOYSA-N
MW521.87 g/mol
LogP4.13
Rot. Bonds6

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

N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109446754) has the molecular formula C21H33ClIN3O2 and a molecular weight of 521.87 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109446754
Molecular FormulaC21H33ClIN3O2
Molecular Weight521.87 g/mol
Exact Mass521.13
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccccc1Cl)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H32ClN3O2.HI/c1-23-21(24-12-9-17-6-2-3-8-20(17)22)25-13-10-18(11-14-25)27-16-19-7-4-5-15-26-19;/h2-3,6,8,18-19H,4-5,7,9-16H2,1H3,(H,23,24);1H
InChIKeyYUMIQMGSTOBUTC-UHFFFAOYSA-N
XLogP4.13
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.87
LogP ≤ 54.13
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

N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446659
N-[(2-chlorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448859
N-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449159
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449783
N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446785
N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447967
N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447258
N-[2-(7-ethyl-1H-indol-3-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449171
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447895
N'-methyl-N-(naphthalen-1-ylmethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448727
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449754
N'-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447795

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109446754) is N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccccc1Cl)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is YUMIQMGSTOBUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2.HI/c1-23-21(24-12-9-17-6-2-3-8-20(17)22)25-13-10-18(11-14-25)27-16-19-7-4-5-15-26-19;/h2-3,6,8,18-19H,4-5,7,9-16H2,1H3,(H,23,24);1H.
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 521.87 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109446754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).