1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine

C24H33N3O2 — CID 111359380

IUPAC1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1C)NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C24H33N3O2/c1-18-9-10-22(28-4)21(15-18)24(11-13-29-14-12-24)17-27-23(25-3)26-16-20-8-6-5-7-19(20)2/h5-10,15H,11-14,16-17H2,1-4H3,(H2,25,26,27)
InChIKeyBFYOWZXDQSNHQV-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.73
Rot. Bonds6

About 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine

1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (PubChem CID 111359380) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
PubChem CID111359380
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1C)NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C24H33N3O2/c1-18-9-10-22(28-4)21(15-18)24(11-13-29-14-12-24)17-27-23(25-3)26-16-20-8-6-5-7-19(20)2/h5-10,15H,11-14,16-17H2,1-4H3,(H2,25,26,27)
InChIKeyBFYOWZXDQSNHQV-UHFFFAOYSA-N
XLogP3.73
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111854552
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110980042
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315720
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400923
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931754
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111900422
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216507
1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111796711
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136373

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (CID 111359380) is 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is C/N=C(\NCc1ccccc1C)NCC1(c2cc(C)ccc2OC)CCOCC1.
What is the InChIKey of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The InChIKey is BFYOWZXDQSNHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-18-9-10-22(28-4)21(15-18)24(11-13-29-14-12-24)17-27-23(25-3)26-16-20-8-6-5-7-19(20)2/h5-10,15H,11-14,16-17H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine has a molecular weight of 395.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111359380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).