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

C24H34N4O — CID 111831193

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1C)NCC1(NC(C)c2ccccc2)CCOCC1
InChIInChI=1S/C24H34N4O/c1-19-9-7-8-12-22(19)17-26-23(25-3)27-18-24(13-15-29-16-14-24)28-20(2)21-10-5-4-6-11-21/h4-12,20,28H,13-18H2,1-3H3,(H2,25,26,27)
InChIKeyDUMWGHLOUSEMTJ-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.56
Rot. Bonds7

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

2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (PubChem CID 111831193) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
PubChem CID111831193
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1C)NCC1(NC(C)c2ccccc2)CCOCC1
InChIInChI=1S/C24H34N4O/c1-19-9-7-8-12-22(19)17-26-23(25-3)27-18-24(13-15-29-16-14-24)28-20(2)21-10-5-4-6-11-21/h4-12,20,28H,13-18H2,1-3H3,(H2,25,26,27)
InChIKeyDUMWGHLOUSEMTJ-UHFFFAOYSA-N
XLogP3.56
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.56
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

1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829133
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-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111832500
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
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
CID 119888303
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111796711
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine
CID 109428927
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111829820
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111359846

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (CID 111831193) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is C/N=C(\NCc1ccccc1C)NCC1(NC(C)c2ccccc2)CCOCC1.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The InChIKey is DUMWGHLOUSEMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-19-9-7-8-12-22(19)17-26-23(25-3)27-18-24(13-15-29-16-14-24)28-20(2)21-10-5-4-6-11-21/h4-12,20,28H,13-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine has a molecular weight of 394.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111831193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).