3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile

C14H24N2O2 — CID 103715853

IUPAC3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile
SMILESCCN1CCCC(O)(C2(C#N)CCCOC2)CC1
InChIInChI=1S/C14H24N2O2/c1-2-16-8-3-6-14(17,7-9-16)13(11-15)5-4-10-18-12-13/h17H,2-10,12H2,1H3
InChIKeyBJJIPZUEBIHYDU-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.54
Rot. Bonds2

About 3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile

3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile (PubChem CID 103715853) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile
PubChem CID103715853
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile
SMILESCCN1CCCC(O)(C2(C#N)CCCOC2)CC1
InChIInChI=1S/C14H24N2O2/c1-2-16-8-3-6-14(17,7-9-16)13(11-15)5-4-10-18-12-13/h17H,2-10,12H2,1H3
InChIKeyBJJIPZUEBIHYDU-UHFFFAOYSA-N
XLogP1.54
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile?
The IUPAC name of 3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile (CID 103715853) is 3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile.
What is the SMILES notation for 3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile?
The canonical SMILES for 3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile is CCN1CCCC(O)(C2(C#N)CCCOC2)CC1.
What is the InChIKey of 3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile?
The InChIKey is BJJIPZUEBIHYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-2-16-8-3-6-14(17,7-9-16)13(11-15)5-4-10-18-12-13/h17H,2-10,12H2,1H3.
What are the key properties of 3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile?
3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile has a molecular weight of 252.36 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile is sourced from PubChem (CID 103715853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).