5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide

C48H77FN2O3Si2 — CID 158540474

IUPAC5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide
SMILESCC(C)C[Si](CCCCC(=O)Nc1ccccc1)(CC(C)C)OCCCCc1ccccc1.CC(C)C[Si](F)(CCCCC(=O)Nc1ccccc1)CC(C)C
InChIInChI=1S/C29H45NO2Si.C19H32FNOSi/c1-25(2)23-33(24-26(3)4,32-21-13-11-17-27-15-7-5-8-16-27)22-14-12-20-29(31)30-28-18-9-6-10-19-28;1-16(2)14-23(20,15-17(3)4)13-9-8-12-19(22)21-18-10-6-5-7-11-18/h5-10,15-16,18-19,25-26H,11-14,17,20-24H2,1-4H3,(H,30,31);5-7,10-11,16-17H,8-9,12-15H2,1-4H3,(H,21,22)
InChIKeyHOLKJDGQOBSTQA-UHFFFAOYSA-N
MW805.33 g/mol
LogP14.11
Rot. Bonds26

About 5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide

5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide (PubChem CID 158540474) has the molecular formula C48H77FN2O3Si2 and a molecular weight of 805.33 g/mol. Its IUPAC name is 5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide.

Molecular Properties

Compound Name5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide
PubChem CID158540474
Molecular FormulaC48H77FN2O3Si2
Molecular Weight805.33 g/mol
Exact Mass804.55
IUPAC Name5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide
SMILESCC(C)C[Si](CCCCC(=O)Nc1ccccc1)(CC(C)C)OCCCCc1ccccc1.CC(C)C[Si](F)(CCCCC(=O)Nc1ccccc1)CC(C)C
InChIInChI=1S/C29H45NO2Si.C19H32FNOSi/c1-25(2)23-33(24-26(3)4,32-21-13-11-17-27-15-7-5-8-16-27)22-14-12-20-29(31)30-28-18-9-6-10-19-28;1-16(2)14-23(20,15-17(3)4)13-9-8-12-19(22)21-18-10-6-5-7-11-18/h5-10,15-16,18-19,25-26H,11-14,17,20-24H2,1-4H3,(H,30,31);5-7,10-11,16-17H,8-9,12-15H2,1-4H3,(H,21,22)
InChIKeyHOLKJDGQOBSTQA-UHFFFAOYSA-N
XLogP14.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.33
LogP ≤ 514.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
6-[dihydroxy(methyl)silyl]-N-phenylhexanamide
CID 11565230
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
(6-anilino-6-oxohexyl) acetate
CID 154158064
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
N,N'-bis[4-(2-phenylethoxy)phenyl]nonanediamide
CID 17067257
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide?
The IUPAC name of 5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide (CID 158540474) is 5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide.
What is the SMILES notation for 5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide?
The canonical SMILES for 5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide is CC(C)C[Si](CCCCC(=O)Nc1ccccc1)(CC(C)C)OCCCCc1ccccc1.CC(C)C[Si](F)(CCCCC(=O)Nc1ccccc1)CC(C)C.
What is the InChIKey of 5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide?
The InChIKey is HOLKJDGQOBSTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO2Si.C19H32FNOSi/c1-25(2)23-33(24-26(3)4,32-21-13-11-17-27-15-7-5-8-16-27)22-14-12-20-29(31)30-28-18-9-6-10-19-28;1-16(2)14-23(20,15-17(3)4)13-9-8-12-19(22)21-18-10-6-5-7-11-18/h5-10,15-16,18-19,25-26H,11-14,17,20-24H2,1-4H3,(H,30,31);5-7,10-11,16-17H,8-9,12-15H2,1-4H3,(H,21,22).
What are the key properties of 5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide?
5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide has a molecular weight of 805.33 g/mol, XLogP of 14.11, 26 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-methylpropyl)-(4-phenylbutoxy)silyl]-N-phenylpentanamide;5-[fluoro-bis(2-methylpropyl)silyl]-N-phenylpentanamide is sourced from PubChem (CID 158540474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).