N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide

C26H35FN4O — CID 109427353

IUPACN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(Cc2ccccc2F)CC1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C26H35FN4O/c1-28-26(31-17-13-24(14-18-31)32-23-8-3-2-4-9-23)29-19-21-11-15-30(16-12-21)20-22-7-5-6-10-25(22)27/h2-10,21,24H,11-20H2,1H3,(H,28,29)
InChIKeyUUBNQCUSTMINSK-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.16
Rot. Bonds6

About N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109427353) has the molecular formula C26H35FN4O and a molecular weight of 438.59 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
PubChem CID109427353
Molecular FormulaC26H35FN4O
Molecular Weight438.59 g/mol
Exact Mass438.28
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(Cc2ccccc2F)CC1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C26H35FN4O/c1-28-26(31-17-13-24(14-18-31)32-23-8-3-2-4-9-23)29-19-21-11-15-30(16-12-21)20-22-7-5-6-10-25(22)27/h2-10,21,24H,11-20H2,1H3,(H,28,29)
InChIKeyUUBNQCUSTMINSK-UHFFFAOYSA-N
XLogP4.16
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109428071
N'-methyl-4-phenoxy-N-[(1-propylpiperidin-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426317
N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426757
N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109428101
N-[(1-ethylpiperidin-3-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426437
N-[2-(2,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426655
N-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111789289
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427388
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427778
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N'-methyl-N-[2-(2-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425405

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide (CID 109427353) is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide is C/N=C(\NCC1CCN(Cc2ccccc2F)CC1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is UUBNQCUSTMINSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O/c1-28-26(31-17-13-24(14-18-31)32-23-8-3-2-4-9-23)29-19-21-11-15-30(16-12-21)20-22-7-5-6-10-25(22)27/h2-10,21,24H,11-20H2,1H3,(H,28,29).
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 438.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109427353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).