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

C23H39N3O3 — CID 111400923

IUPAC1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C23H39N3O3/c1-18(2)16-29-12-6-11-25-22(24-4)26-17-23(9-13-28-14-10-23)20-15-19(3)7-8-21(20)27-5/h7-8,15,18H,6,9-14,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyIJTMXQKAHKAGLX-UHFFFAOYSA-N
MW405.58 g/mol
LogP3.28
Rot. Bonds10

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

1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111400923) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111400923
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Name1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C23H39N3O3/c1-18(2)16-29-12-6-11-25-22(24-4)26-17-23(9-13-28-14-10-23)20-15-19(3)7-8-21(20)27-5/h7-8,15,18H,6,9-14,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyIJTMXQKAHKAGLX-UHFFFAOYSA-N
XLogP3.28
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401869
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-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931754
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359380
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315720
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111854552
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111213255
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136373
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442975
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740061
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111406737
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642947

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111400923) is 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCC1(c2cc(C)ccc2OC)CCOCC1.
What is the InChIKey of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is IJTMXQKAHKAGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3/c1-18(2)16-29-12-6-11-25-22(24-4)26-17-23(9-13-28-14-10-23)20-15-19(3)7-8-21(20)27-5/h7-8,15,18H,6,9-14,16-17H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 405.58 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 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-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111400923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).