3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile

C34H42N2O — CID 143048758

IUPAC3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile
SMILESCC(C)C1CCC(CC(C#N)(c2ccccc2)c2ccccc2)CCCN1CCCOc1ccccc1
InChIInChI=1S/C34H42N2O/c1-28(2)33-22-21-29(14-12-23-36(33)24-13-25-37-32-19-10-5-11-20-32)26-34(27-35,30-15-6-3-7-16-30)31-17-8-4-9-18-31/h3-11,15-20,28-29,33H,12-14,21-26H2,1-2H3
InChIKeyDCEUNUCBZSVBOP-UHFFFAOYSA-N
MW494.72 g/mol
LogP7.87
Rot. Bonds10

About 3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile

3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile (PubChem CID 143048758) has the molecular formula C34H42N2O and a molecular weight of 494.72 g/mol. Its IUPAC name is 3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile.

Molecular Properties

Compound Name3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile
PubChem CID143048758
Molecular FormulaC34H42N2O
Molecular Weight494.72 g/mol
Exact Mass494.33
IUPAC Name3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile
SMILESCC(C)C1CCC(CC(C#N)(c2ccccc2)c2ccccc2)CCCN1CCCOc1ccccc1
InChIInChI=1S/C34H42N2O/c1-28(2)33-22-21-29(14-12-23-36(33)24-13-25-37-32-19-10-5-11-20-32)26-34(27-35,30-15-6-3-7-16-30)31-17-8-4-9-18-31/h3-11,15-20,28-29,33H,12-14,21-26H2,1-2H3
InChIKeyDCEUNUCBZSVBOP-UHFFFAOYSA-N
XLogP7.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile?
The IUPAC name of 3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile (CID 143048758) is 3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile.
What is the SMILES notation for 3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile?
The canonical SMILES for 3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile is CC(C)C1CCC(CC(C#N)(c2ccccc2)c2ccccc2)CCCN1CCCOc1ccccc1.
What is the InChIKey of 3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile?
The InChIKey is DCEUNUCBZSVBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O/c1-28(2)33-22-21-29(14-12-23-36(33)24-13-25-37-32-19-10-5-11-20-32)26-34(27-35,30-15-6-3-7-16-30)31-17-8-4-9-18-31/h3-11,15-20,28-29,33H,12-14,21-26H2,1-2H3.
What are the key properties of 3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile?
3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile has a molecular weight of 494.72 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile is sourced from PubChem (CID 143048758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).