2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate

C29H33NO2 — CID 11091238

IUPAC2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate
SMILESO=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCN1CCCCCC1
InChIInChI=1S/C29H33NO2/c31-28(32-23-22-30-20-12-1-2-13-21-30)24-29(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-11,14-19H,1-2,12-13,20-24H2
InChIKeyXWBQEASNBVXEQZ-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.83
Rot. Bonds8

About 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate

2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate (PubChem CID 11091238) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate.

Molecular Properties

Compound Name2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate
PubChem CID11091238
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate
SMILESO=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCN1CCCCCC1
InChIInChI=1S/C29H33NO2/c31-28(32-23-22-30-20-12-1-2-13-21-30)24-29(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-11,14-19H,1-2,12-13,20-24H2
InChIKeyXWBQEASNBVXEQZ-UHFFFAOYSA-N
XLogP5.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate?
The IUPAC name of 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate (CID 11091238) is 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate.
What is the SMILES notation for 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate?
The canonical SMILES for 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate is O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate?
The InChIKey is XWBQEASNBVXEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c31-28(32-23-22-30-20-12-1-2-13-21-30)24-29(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-11,14-19H,1-2,12-13,20-24H2.
What are the key properties of 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate?
2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate has a molecular weight of 427.59 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)ethyl 3,3,3-triphenylpropanoate is sourced from PubChem (CID 11091238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).