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

C25H35N3O3 — CID 111682676

IUPAC1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCC(C)Oc1ccccc1OC)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C25H35N3O3/c1-19-9-5-6-10-21(19)25(13-15-30-16-14-25)18-28-24(26-3)27-17-20(2)31-23-12-8-7-11-22(23)29-4/h5-12,20H,13-18H2,1-4H3,(H2,26,27,28)
InChIKeyFTBLRMLWUSCIRI-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.68
Rot. Bonds8

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

1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111682676) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111682676
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCC(C)Oc1ccccc1OC)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C25H35N3O3/c1-19-9-5-6-10-21(19)25(13-15-30-16-14-25)18-28-24(26-3)27-17-20(2)31-23-12-8-7-11-22(23)29-4/h5-12,20H,13-18H2,1-4H3,(H2,26,27,28)
InChIKeyFTBLRMLWUSCIRI-UHFFFAOYSA-N
XLogP3.68
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111410658
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111683209
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110964548
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111217079
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111682384
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585879
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359380

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111682676) is 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is C/N=C(\NCC(C)Oc1ccccc1OC)NCC1(c2ccccc2C)CCOCC1.
What is the InChIKey of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is FTBLRMLWUSCIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-19-9-5-6-10-21(19)25(13-15-30-16-14-25)18-28-24(26-3)27-17-20(2)31-23-12-8-7-11-22(23)29-4/h5-12,20H,13-18H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 425.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111682676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).