N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C24H39N3O3 — CID 109447451

IUPACN-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCCOc1c(C)cccc1C)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C24H39N3O3/c1-19-8-6-9-20(2)23(19)29-17-7-13-26-24(25-3)27-14-11-21(12-15-27)30-18-22-10-4-5-16-28-22/h6,8-9,21-22H,4-5,7,10-18H2,1-3H3,(H,25,26)
InChIKeyWARLDRBRCYYADK-UHFFFAOYSA-N
MW417.59 g/mol
LogP3.70
Rot. Bonds8

About N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109447451) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109447451
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC NameN-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCCOc1c(C)cccc1C)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C24H39N3O3/c1-19-8-6-9-20(2)23(19)29-17-7-13-26-24(25-3)27-14-11-21(12-15-27)30-18-22-10-4-5-16-28-22/h6,8-9,21-22H,4-5,7,10-18H2,1-3H3,(H,25,26)
InChIKeyWARLDRBRCYYADK-UHFFFAOYSA-N
XLogP3.70
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.70
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'}

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Related Compounds

N'-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447795
N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448804
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-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447975
N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447967
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446659
N-(5,5-dimethylhexyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446797
N'-methyl-N-(naphthalen-1-ylmethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448727
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-(3-propoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 109447165
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447442

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109447451) is N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCCCOc1c(C)cccc1C)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is WARLDRBRCYYADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-19-8-6-9-20(2)23(19)29-17-7-13-26-24(25-3)27-14-11-21(12-15-27)30-18-22-10-4-5-16-28-22/h6,8-9,21-22H,4-5,7,10-18H2,1-3H3,(H,25,26).
What are the key properties of N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 417.59 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109447451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).