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

C25H42N4O3 — CID 111931754

IUPAC1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C25H42N4O3/c1-19(2)22(29-10-14-32-15-11-29)17-27-24(26-4)28-18-25(8-12-31-13-9-25)21-16-20(3)6-7-23(21)30-5/h6-7,16,19,22H,8-15,17-18H2,1-5H3,(H2,26,27,28)
InChIKeyIUDBQQJYVVRWFJ-UHFFFAOYSA-N
MW446.64 g/mol
LogP2.57
Rot. Bonds8

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

1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111931754) has the molecular formula C25H42N4O3 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111931754
Molecular FormulaC25H42N4O3
Molecular Weight446.64 g/mol
Exact Mass446.33
IUPAC Name1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C25H42N4O3/c1-19(2)22(29-10-14-32-15-11-29)17-27-24(26-4)28-18-25(8-12-31-13-9-25)21-16-20(3)6-7-23(21)30-5/h6-7,16,19,22H,8-15,17-18H2,1-5H3,(H2,26,27,28)
InChIKeyIUDBQQJYVVRWFJ-UHFFFAOYSA-N
XLogP2.57
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 52.57
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-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
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740061
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-[(2-methylphenyl)methyl]guanidine
CID 111359380
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'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442975
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111683209
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111682676
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277841
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111690120
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111931754) is 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is C/N=C(\NCC(C(C)C)N1CCOCC1)NCC1(c2cc(C)ccc2OC)CCOCC1.
What is the InChIKey of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is IUDBQQJYVVRWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3/c1-19(2)22(29-10-14-32-15-11-29)17-27-24(26-4)28-18-25(8-12-31-13-9-25)21-16-20(3)6-7-23(21)30-5/h6-7,16,19,22H,8-15,17-18H2,1-5H3,(H2,26,27,28).
What are the key properties of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 446.64 g/mol, XLogP of 2.57, 8 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-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111931754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).