4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane

C28H44N2OSi — CID 73353427

IUPAC4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](CCCCO[Si](C)(C)C(C)(C)C)CN1
InChIInChI=1S/C28H44N2OSi/c1-23-22-30(27(24-15-9-7-10-16-24)25-17-11-8-12-18-25)26(21-29-23)19-13-14-20-31-32(5,6)28(2,3)4/h7-12,15-18,23,26-27,29H,13-14,19-22H2,1-6H3/t23-,26-/m1/s1
InChIKeyCSQSGSVJUYCWEB-ZEQKJWHPSA-N
MW452.76 g/mol
LogP6.63
Rot. Bonds9

About 4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane

4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane (PubChem CID 73353427) has the molecular formula C28H44N2OSi and a molecular weight of 452.76 g/mol. Its IUPAC name is 4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane
PubChem CID73353427
Molecular FormulaC28H44N2OSi
Molecular Weight452.76 g/mol
Exact Mass452.32
IUPAC Name4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](CCCCO[Si](C)(C)C(C)(C)C)CN1
InChIInChI=1S/C28H44N2OSi/c1-23-22-30(27(24-15-9-7-10-16-24)25-17-11-8-12-18-25)26(21-29-23)19-13-14-20-31-32(5,6)28(2,3)4/h7-12,15-18,23,26-27,29H,13-14,19-22H2,1-6H3/t23-,26-/m1/s1
InChIKeyCSQSGSVJUYCWEB-ZEQKJWHPSA-N
XLogP6.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.76
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane?
The IUPAC name of 4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane (CID 73353427) is 4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane is C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](CCCCO[Si](C)(C)C(C)(C)C)CN1.
What is the InChIKey of 4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane?
The InChIKey is CSQSGSVJUYCWEB-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H44N2OSi/c1-23-22-30(27(24-15-9-7-10-16-24)25-17-11-8-12-18-25)26(21-29-23)19-13-14-20-31-32(5,6)28(2,3)4/h7-12,15-18,23,26-27,29H,13-14,19-22H2,1-6H3/t23-,26-/m1/s1.
What are the key properties of 4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane?
4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane has a molecular weight of 452.76 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R)-1-benzhydryl-5-methylpiperazin-2-yl]butoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 73353427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).