N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

C25H30FN3O — CID 111263107

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESC/N=C(/NCC1(c2ccc(F)cc2)CCOCC1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H30FN3O/c1-27-24(29-15-11-21(12-16-29)20-5-3-2-4-6-20)28-19-25(13-17-30-18-14-25)22-7-9-23(26)10-8-22/h2-11H,12-19H2,1H3,(H,27,28)
InChIKeyJRRSSEQGIXICSN-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.24
Rot. Bonds4

About N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 111263107) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
PubChem CID111263107
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESC/N=C(/NCC1(c2ccc(F)cc2)CCOCC1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H30FN3O/c1-27-24(29-15-11-21(12-16-29)20-5-3-2-4-6-20)28-19-25(13-17-30-18-14-25)22-7-9-23(26)10-8-22/h2-11H,12-19H2,1H3,(H,27,28)
InChIKeyJRRSSEQGIXICSN-UHFFFAOYSA-N
XLogP4.24
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263106
4-benzyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959505
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268571
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143979
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422
ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155122
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111124119
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198421
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111497548
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111185568

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 111263107) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is C/N=C(/NCC1(c2ccc(F)cc2)CCOCC1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The InChIKey is JRRSSEQGIXICSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-27-24(29-15-11-21(12-16-29)20-5-3-2-4-6-20)28-19-25(13-17-30-18-14-25)22-7-9-23(26)10-8-22/h2-11H,12-19H2,1H3,(H,27,28).
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 407.53 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 111263107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).