1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine

C23H32N2O4Si — CID 11102030

IUPAC1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine
SMILESCOc1ccc(/C=N/CCC[Si]2(C)OCCN(c3ccccc3)CCO2)cc1OC
InChIInChI=1S/C23H32N2O4Si/c1-26-22-11-10-20(18-23(22)27-2)19-24-12-7-17-30(3)28-15-13-25(14-16-29-30)21-8-5-4-6-9-21/h4-6,8-11,18-19H,7,12-17H2,1-3H3/b24-19+
InChIKeyYYSHKQXYHYZKNK-LYBHJNIJSA-N
MW428.61 g/mol
LogP4.14
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine

1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine (PubChem CID 11102030) has the molecular formula C23H32N2O4Si and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine
PubChem CID11102030
Molecular FormulaC23H32N2O4Si
Molecular Weight428.61 g/mol
Exact Mass428.21
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine
SMILESCOc1ccc(/C=N/CCC[Si]2(C)OCCN(c3ccccc3)CCO2)cc1OC
InChIInChI=1S/C23H32N2O4Si/c1-26-22-11-10-20(18-23(22)27-2)19-24-12-7-17-30(3)28-15-13-25(14-16-29-30)21-8-5-4-6-9-21/h4-6,8-11,18-19H,7,12-17H2,1-3H3/b24-19+
InChIKeyYYSHKQXYHYZKNK-LYBHJNIJSA-N
XLogP4.14
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-octadecylmethanimine
CID 3094006
3-[(3,4-dimethoxyphenyl)methylideneamino]-N-methylpropan-1-amine
CID 70090398
1-(3-ethoxy-4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)methanimine
CID 23853870
1-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)methanimine
CID 1275998
potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate
CID 170554766
4-[6-[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexyliminomethyl]-2-methoxyphenol
CID 136828234
N-(3,4-dimethoxyphenyl)-1-phenylpiperidin-4-amine
CID 155758525
4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 137185613
2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid
CID 170554767
(Z)-N-(4-benzylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)methanimine
CID 5413985
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxy-N-(4-morpholin-4-ylphenyl)acetamide
CID 42971257
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 2-chlorobenzoate
CID 1124788

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine (CID 11102030) is 1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine is COc1ccc(/C=N/CCC[Si]2(C)OCCN(c3ccccc3)CCO2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine?
The InChIKey is YYSHKQXYHYZKNK-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H32N2O4Si/c1-26-22-11-10-20(18-23(22)27-2)19-24-12-7-17-30(3)28-15-13-25(14-16-29-30)21-8-5-4-6-9-21/h4-6,8-11,18-19H,7,12-17H2,1-3H3/b24-19+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine?
1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine has a molecular weight of 428.61 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-6-phenyl-1,3,6,2-dioxazasilocan-2-yl)propyl]methanimine is sourced from PubChem (CID 11102030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).