2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane

C14H28N2O — CID 114218499

IUPAC2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane
SMILESCCC1CN(CC2(CC)CCCN2)CCCO1
InChIInChI=1S/C14H28N2O/c1-3-13-11-16(9-6-10-17-13)12-14(4-2)7-5-8-15-14/h13,15H,3-12H2,1-2H3
InChIKeyZYJOKJADEOOSNZ-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.02
Rot. Bonds4

About 2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane

2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane (PubChem CID 114218499) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane
PubChem CID114218499
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane
SMILESCCC1CN(CC2(CC)CCCN2)CCCO1
InChIInChI=1S/C14H28N2O/c1-3-13-11-16(9-6-10-17-13)12-14(4-2)7-5-8-15-14/h13,15H,3-12H2,1-2H3
InChIKeyZYJOKJADEOOSNZ-UHFFFAOYSA-N
XLogP2.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane?
The IUPAC name of 2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane (CID 114218499) is 2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane is CCC1CN(CC2(CC)CCCN2)CCCO1.
What is the InChIKey of 2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane?
The InChIKey is ZYJOKJADEOOSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-3-13-11-16(9-6-10-17-13)12-14(4-2)7-5-8-15-14/h13,15H,3-12H2,1-2H3.
What are the key properties of 2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane?
2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane has a molecular weight of 240.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-ethylpyrrolidin-2-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 114218499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).