N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C23H37FN4O2 — CID 109446903

IUPACN-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCC(c1ccc(F)cc1)N(C)C)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C23H37FN4O2/c1-25-23(26-16-22(27(2)3)18-7-9-19(24)10-8-18)28-13-11-20(12-14-28)30-17-21-6-4-5-15-29-21/h7-10,20-22H,4-6,11-17H2,1-3H3,(H,25,26)
InChIKeyPSSCRTWCIARPJN-UHFFFAOYSA-N
MW420.57 g/mol
LogP3.05
Rot. Bonds7

About N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109446903) has the molecular formula C23H37FN4O2 and a molecular weight of 420.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109446903
Molecular FormulaC23H37FN4O2
Molecular Weight420.57 g/mol
Exact Mass420.29
IUPAC NameN-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCC(c1ccc(F)cc1)N(C)C)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C23H37FN4O2/c1-25-23(26-16-22(27(2)3)18-7-9-19(24)10-8-18)28-13-11-20(12-14-28)30-17-21-6-4-5-15-29-21/h7-10,20-22H,4-6,11-17H2,1-3H3,(H,25,26)
InChIKeyPSSCRTWCIARPJN-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448362
N-(2,2-difluoroethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448276
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447188
N-[2-(dimethylamino)-3-ethylpentyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449245
N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448804
N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]acetamide
CID 109446869
N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448780
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447139
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447431
N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448471
N-[4-(dimethylamino)-2-ethoxybutyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447175
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-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109446903) is N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCC(c1ccc(F)cc1)N(C)C)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is PSSCRTWCIARPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN4O2/c1-25-23(26-16-22(27(2)3)18-7-9-19(24)10-8-18)28-13-11-20(12-14-28)30-17-21-6-4-5-15-29-21/h7-10,20-22H,4-6,11-17H2,1-3H3,(H,25,26).
What are the key properties of N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 420.57 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109446903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).