2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate

C28H31NO2 — CID 11742484

IUPAC2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate
SMILESO=C(OCCN1CCCCCC1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO2/c30-27(31-23-22-29-20-12-1-2-13-21-29)28(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-19H,1-2,12-13,20-23H2
InChIKeyNOSBSFPKZVKPNR-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.44
Rot. Bonds7

About 2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate

2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate (PubChem CID 11742484) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate.

Molecular Properties

Compound Name2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate
PubChem CID11742484
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate
SMILESO=C(OCCN1CCCCCC1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO2/c30-27(31-23-22-29-20-12-1-2-13-21-29)28(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-19H,1-2,12-13,20-23H2
InChIKeyNOSBSFPKZVKPNR-UHFFFAOYSA-N
XLogP5.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.44
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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Related Compounds

Diphenoxylate
CID 13505
Adiphenine
CID 2031
Oxeladin
CID 4619
Aprofene
CID 71128
Proadifen Hydrochloride
CID 65341
Piperidolate
CID 4839
Proadifen
CID 4910
Piperidolate Hydrochloride
CID 8520
Caramiphen
CID 6472
Ethoheptazine
CID 6469
Butetamate
CID 27368
Adiphenine Hydrochloride
CID 5763

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate?
The IUPAC name of 2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate (CID 11742484) is 2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate.
What is the SMILES notation for 2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate?
The canonical SMILES for 2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate is O=C(OCCN1CCCCCC1)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate?
The InChIKey is NOSBSFPKZVKPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c30-27(31-23-22-29-20-12-1-2-13-21-29)28(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-19H,1-2,12-13,20-23H2.
What are the key properties of 2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate?
2-(azepan-1-yl)ethyl 2,2,2-triphenylacetate has a molecular weight of 413.56 g/mol, XLogP of 5.44, 7 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 2,2,2-triphenylacetate is sourced from PubChem (CID 11742484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).