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

C24H40N4O3 — CID 111315720

IUPAC1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCC1(c2cc(C)ccc2OC)CCOCC1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C24H40N4O3/c1-19-6-7-21(29-5)20(16-19)24(8-12-30-13-9-24)18-27-22(25-4)26-17-23(2,3)28-10-14-31-15-11-28/h6-7,16H,8-15,17-18H2,1-5H3,(H2,25,26,27)
InChIKeyHEQLVYLBMHSBMX-UHFFFAOYSA-N
MW432.61 g/mol
LogP2.33
Rot. Bonds7

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

1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111315720) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111315720
Molecular FormulaC24H40N4O3
Molecular Weight432.61 g/mol
Exact Mass432.31
IUPAC Name1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCC1(c2cc(C)ccc2OC)CCOCC1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C24H40N4O3/c1-19-6-7-21(29-5)20(16-19)24(8-12-30-13-9-24)18-27-22(25-4)26-17-23(2,3)28-10-14-31-15-11-28/h6-7,16H,8-15,17-18H2,1-5H3,(H2,25,26,27)
InChIKeyHEQLVYLBMHSBMX-UHFFFAOYSA-N
XLogP2.33
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931754
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-methylphenyl)methyl]guanidine
CID 111359380
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606322
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111854552
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740061
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111214463
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400923
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314058
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
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111716833
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315408

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111315720) is 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is C/N=C(/NCC1(c2cc(C)ccc2OC)CCOCC1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is HEQLVYLBMHSBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3/c1-19-6-7-21(29-5)20(16-19)24(8-12-30-13-9-24)18-27-22(25-4)26-17-23(2,3)28-10-14-31-15-11-28/h6-7,16H,8-15,17-18H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 432.61 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111315720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).