N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C22H34ClN3O2 — CID 109446659

IUPACN-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCCc1ccccc1Cl)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H34ClN3O2/c1-24-22(25-13-6-8-18-7-2-3-10-21(18)23)26-14-11-19(12-15-26)28-17-20-9-4-5-16-27-20/h2-3,7,10,19-20H,4-6,8-9,11-17H2,1H3,(H,24,25)
InChIKeyIXARWLFZVDESJY-UHFFFAOYSA-N
MW407.99 g/mol
LogP3.90
Rot. Bonds7

About N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109446659) has the molecular formula C22H34ClN3O2 and a molecular weight of 407.99 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109446659
Molecular FormulaC22H34ClN3O2
Molecular Weight407.99 g/mol
Exact Mass407.23
IUPAC NameN-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCCc1ccccc1Cl)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H34ClN3O2/c1-24-22(25-13-6-8-18-7-2-3-10-21(18)23)26-14-11-19(12-15-26)28-17-20-9-4-5-16-27-20/h2-3,7,10,19-20H,4-6,8-9,11-17H2,1H3,(H,24,25)
InChIKeyIXARWLFZVDESJY-UHFFFAOYSA-N
XLogP3.90
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446754
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-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447967
N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447451
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449783
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-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446785
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447442
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109446659) is N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCCCc1ccccc1Cl)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is IXARWLFZVDESJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN3O2/c1-24-22(25-13-6-8-18-7-2-3-10-21(18)23)26-14-11-19(12-15-26)28-17-20-9-4-5-16-27-20/h2-3,7,10,19-20H,4-6,8-9,11-17H2,1H3,(H,24,25).
What are the key properties of N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 407.99 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109446659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).