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

C23H38FIN4O2 — CID 109447188

IUPACN-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(C)Cc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H37FN4O2.HI/c1-25-23(26-12-15-27(2)17-19-6-8-20(24)9-7-19)28-13-10-21(11-14-28)30-18-22-5-3-4-16-29-22;/h6-9,21-22H,3-5,10-18H2,1-2H3,(H,25,26);1H
InChIKeyQYFAUGYZGDOXGV-UHFFFAOYSA-N
MW548.49 g/mol
LogP3.50
Rot. Bonds8

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

N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447188) has the molecular formula C23H38FIN4O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109447188
Molecular FormulaC23H38FIN4O2
Molecular Weight548.49 g/mol
Exact Mass548.20
IUPAC NameN-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(C)Cc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H37FN4O2.HI/c1-25-23(26-12-15-27(2)17-19-6-8-20(24)9-7-19)28-13-10-21(11-14-28)30-18-22-5-3-4-16-29-22;/h6-9,21-22H,3-5,10-18H2,1-2H3,(H,25,26);1H
InChIKeyQYFAUGYZGDOXGV-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 53.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448804
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449754
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446903
N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447947
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-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447895
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447389
N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109448746
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N'-methyl-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448236
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447864

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109447188) is N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCN(C)Cc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is QYFAUGYZGDOXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN4O2.HI/c1-25-23(26-12-15-27(2)17-19-6-8-20(24)9-7-19)28-13-10-21(11-14-28)30-18-22-5-3-4-16-29-22;/h6-9,21-22H,3-5,10-18H2,1-2H3,(H,25,26);1H.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 548.49 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).