1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine

C25H35N3O4 — CID 111201156

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESCCOc1ccc(C2(CN/C(=N/C)NCc3ccc(OC)c(OC)c3)CCOCC2)cc1
InChIInChI=1S/C25H35N3O4/c1-5-32-21-9-7-20(8-10-21)25(12-14-31-15-13-25)18-28-24(26-2)27-17-19-6-11-22(29-3)23(16-19)30-4/h6-11,16H,5,12-15,17-18H2,1-4H3,(H2,26,27,28)
InChIKeyFJOZDZHQSLHHCM-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.52
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine

1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine (PubChem CID 111201156) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
PubChem CID111201156
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESCCOc1ccc(C2(CN/C(=N/C)NCc3ccc(OC)c(OC)c3)CCOCC2)cc1
InChIInChI=1S/C25H35N3O4/c1-5-32-21-9-7-20(8-10-21)25(12-14-31-15-13-25)18-28-24(26-2)27-17-19-6-11-22(29-3)23(16-19)30-4/h6-11,16H,5,12-15,17-18H2,1-4H3,(H2,26,27,28)
InChIKeyFJOZDZHQSLHHCM-UHFFFAOYSA-N
XLogP3.52
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.52
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-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111200288
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249831
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216268
1-[(3-chlorophenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111176891
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856199
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939321
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109430868
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222810
1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781846
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111640457

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine (CID 111201156) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine is CCOc1ccc(C2(CN/C(=N/C)NCc3ccc(OC)c(OC)c3)CCOCC2)cc1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine?
The InChIKey is FJOZDZHQSLHHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-5-32-21-9-7-20(8-10-21)25(12-14-31-15-13-25)18-28-24(26-2)27-17-19-6-11-22(29-3)23(16-19)30-4/h6-11,16H,5,12-15,17-18H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine?
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine has a molecular weight of 441.57 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111201156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).