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

C24H33FN4O — CID 111831250

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCCc1ccccc1F)NCC1(NC(C)c2ccccc2)CCOCC1
InChIInChI=1S/C24H33FN4O/c1-19(20-8-4-3-5-9-20)29-24(13-16-30-17-14-24)18-28-23(26-2)27-15-12-21-10-6-7-11-22(21)25/h3-11,19,29H,12-18H2,1-2H3,(H2,26,27,28)
InChIKeyFQGOLPXOAACFPA-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.43
Rot. Bonds8

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

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (PubChem CID 111831250) has the molecular formula C24H33FN4O and a molecular weight of 412.55 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
PubChem CID111831250
Molecular FormulaC24H33FN4O
Molecular Weight412.55 g/mol
Exact Mass412.26
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCCc1ccccc1F)NCC1(NC(C)c2ccccc2)CCOCC1
InChIInChI=1S/C24H33FN4O/c1-19(20-8-4-3-5-9-20)29-24(13-16-30-17-14-24)18-28-23(26-2)27-15-12-21-10-6-7-11-22(21)25/h3-11,19,29H,12-18H2,1-2H3,(H2,26,27,28)
InChIKeyFQGOLPXOAACFPA-UHFFFAOYSA-N
XLogP3.43
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.43
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-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831193
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829133
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111829820
1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829358
2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 111826452
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111828695
2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111832500
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111362046
(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
CID 119888303
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004080
1-(3-methoxypropyl)-2-methyl-3-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine
CID 111779331
1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312338

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (CID 111831250) is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is C/N=C(\NCCc1ccccc1F)NCC1(NC(C)c2ccccc2)CCOCC1.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The InChIKey is FQGOLPXOAACFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O/c1-19(20-8-4-3-5-9-20)29-24(13-16-30-17-14-24)18-28-23(26-2)27-15-12-21-10-6-7-11-22(21)25/h3-11,19,29H,12-18H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine has a molecular weight of 412.55 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111831250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).