1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine

C23H31FN4O — CID 111829133

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCC1(NC(C)c2ccccc2)CCOCC1
InChIInChI=1S/C23H31FN4O/c1-18(20-6-4-3-5-7-20)28-23(12-14-29-15-13-23)17-27-22(25-2)26-16-19-8-10-21(24)11-9-19/h3-11,18,28H,12-17H2,1-2H3,(H2,25,26,27)
InChIKeyVRLKBKJCRXOQIJ-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.39
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine

1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (PubChem CID 111829133) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
PubChem CID111829133
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCC1(NC(C)c2ccccc2)CCOCC1
InChIInChI=1S/C23H31FN4O/c1-18(20-6-4-3-5-7-20)28-23(12-14-29-15-13-23)17-27-22(25-2)26-16-19-8-10-21(24)11-9-19/h3-11,18,28H,12-17H2,1-2H3,(H2,25,26,27)
InChIKeyVRLKBKJCRXOQIJ-UHFFFAOYSA-N
XLogP3.39
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.39
H-Bond Donors ≤ 53
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

2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111832500
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831193
2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 111826452
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831250
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111828695
1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829358
1-[(4-fluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949028
(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
CID 119888303
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111829820
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836607
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine
CID 109428927
2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111779427

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (CID 111829133) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is C/N=C(\NCc1ccc(F)cc1)NCC1(NC(C)c2ccccc2)CCOCC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The InChIKey is VRLKBKJCRXOQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-18(20-6-4-3-5-7-20)28-23(12-14-29-15-13-23)17-27-22(25-2)26-16-19-8-10-21(24)11-9-19/h3-11,18,28H,12-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine has a molecular weight of 398.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111829133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).