7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine

C27H48N2O2Si — CID 67783202

IUPAC7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine
SMILESCOCC1CCCN1N=CCCCCCCc1ccc(O[Si](C)(C)C(C)(C)C(C)C)cc1
InChIInChI=1S/C27H48N2O2Si/c1-23(2)27(3,4)32(6,7)31-26-18-16-24(17-19-26)14-11-9-8-10-12-20-28-29-21-13-15-25(29)22-30-5/h16-20,23,25H,8-15,21-22H2,1-7H3
InChIKeyMMCMHHZGFOFTRO-UHFFFAOYSA-N
MW460.78 g/mol
LogP7.30
Rot. Bonds14

About 7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine

7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine (PubChem CID 67783202) has the molecular formula C27H48N2O2Si and a molecular weight of 460.78 g/mol. Its IUPAC name is 7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine.

Molecular Properties

Compound Name7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine
PubChem CID67783202
Molecular FormulaC27H48N2O2Si
Molecular Weight460.78 g/mol
Exact Mass460.35
IUPAC Name7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine
SMILESCOCC1CCCN1N=CCCCCCCc1ccc(O[Si](C)(C)C(C)(C)C(C)C)cc1
InChIInChI=1S/C27H48N2O2Si/c1-23(2)27(3,4)32(6,7)31-26-18-16-24(17-19-26)14-11-9-8-10-12-20-28-29-21-13-15-25(29)22-30-5/h16-20,23,25H,8-15,21-22H2,1-7H3
InChIKeyMMCMHHZGFOFTRO-UHFFFAOYSA-N
XLogP7.30
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine?
The IUPAC name of 7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine (CID 67783202) is 7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine.
What is the SMILES notation for 7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine?
The canonical SMILES for 7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine is COCC1CCCN1N=CCCCCCCc1ccc(O[Si](C)(C)C(C)(C)C(C)C)cc1.
What is the InChIKey of 7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine?
The InChIKey is MMCMHHZGFOFTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O2Si/c1-23(2)27(3,4)32(6,7)31-26-18-16-24(17-19-26)14-11-9-8-10-12-20-28-29-21-13-15-25(29)22-30-5/h16-20,23,25H,8-15,21-22H2,1-7H3.
What are the key properties of 7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine?
7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine has a molecular weight of 460.78 g/mol, XLogP of 7.30, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyphenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-imine is sourced from PubChem (CID 67783202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).