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

C23H31N3O — CID 111360435

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1C)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C23H31N3O/c1-18-8-4-6-10-20(18)16-25-22(24-3)26-17-23(12-14-27-15-13-23)21-11-7-5-9-19(21)2/h4-11H,12-17H2,1-3H3,(H2,24,25,26)
InChIKeyGJVNGMMMBALFJD-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.72
Rot. Bonds5

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

2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111360435) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111360435
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1C)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C23H31N3O/c1-18-8-4-6-10-20(18)16-25-22(24-3)26-17-23(12-14-27-15-13-23)21-11-7-5-9-19(21)2/h4-11H,12-17H2,1-3H3,(H2,24,25,26)
InChIKeyGJVNGMMMBALFJD-UHFFFAOYSA-N
XLogP3.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
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

1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359380
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111900422
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 109429131
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954601
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111796711
1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110964548
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394339
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585879

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111360435) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is C/N=C(\NCc1ccccc1C)NCC1(c2ccccc2C)CCOCC1.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is GJVNGMMMBALFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-18-8-4-6-10-20(18)16-25-22(24-3)26-17-23(12-14-27-15-13-23)21-11-7-5-9-19(21)2/h4-11H,12-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 365.52 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111360435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).