N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C23H37N3O3 — CID 109447975

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCOc1cc(C)cc(C)c1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C23H37N3O3/c1-18-14-19(2)16-22(15-18)28-13-9-25-23(24-3)26-10-7-20(8-11-26)29-17-21-6-4-5-12-27-21/h14-16,20-21H,4-13,17H2,1-3H3,(H,24,25)
InChIKeyBIJWNKSFWSMOQF-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.31
Rot. Bonds7

About N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109447975) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109447975
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCOc1cc(C)cc(C)c1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C23H37N3O3/c1-18-14-19(2)16-22(15-18)28-13-9-25-23(24-3)26-10-7-20(8-11-26)29-17-21-6-4-5-12-27-21/h14-16,20-21H,4-13,17H2,1-3H3,(H,24,25)
InChIKeyBIJWNKSFWSMOQF-UHFFFAOYSA-N
XLogP3.31
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.31
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'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109449352
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'-methyl-4-(oxan-2-ylmethoxy)-N-[2-(3-propoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 109447165
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449783
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447967
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447895
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449754
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
N-[2-[(4-chlorophenyl)methoxy]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448213

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109447975) is N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCCOc1cc(C)cc(C)c1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is BIJWNKSFWSMOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-18-14-19(2)16-22(15-18)28-13-9-25-23(24-3)26-10-7-20(8-11-26)29-17-21-6-4-5-12-27-21/h14-16,20-21H,4-13,17H2,1-3H3,(H,24,25).
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 403.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109447975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).