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

C22H39NO2 — CID 10960004

IUPAC2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate
SMILESO=C(OCCN1CCCCCC1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H39NO2/c24-22(25-18-17-23-15-9-1-2-10-16-23)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h19-21H,1-18H2
InChIKeyKENCWRXMHQACBT-UHFFFAOYSA-N
MW349.56 g/mol
LogP5.18
Rot. Bonds6

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

2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate (PubChem CID 10960004) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate.

Molecular Properties

Compound Name2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate
PubChem CID10960004
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate
SMILESO=C(OCCN1CCCCCC1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H39NO2/c24-22(25-18-17-23-15-9-1-2-10-16-23)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h19-21H,1-18H2
InChIKeyKENCWRXMHQACBT-UHFFFAOYSA-N
XLogP5.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate?
The IUPAC name of 2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate (CID 10960004) is 2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate.
What is the SMILES notation for 2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate?
The canonical SMILES for 2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate is O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate?
The InChIKey is KENCWRXMHQACBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c24-22(25-18-17-23-15-9-1-2-10-16-23)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h19-21H,1-18H2.
What are the key properties of 2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate?
2-(azepan-1-yl)ethyl 2,2-dicyclohexylacetate has a molecular weight of 349.56 g/mol, XLogP of 5.18, 6 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-dicyclohexylacetate is sourced from PubChem (CID 10960004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).