4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane

C13H26N2O — CID 63143301

IUPAC4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane
SMILESCCCC1(CN2CCCOCC2)CCNC1
InChIInChI=1S/C13H26N2O/c1-2-4-13(5-6-14-11-13)12-15-7-3-9-16-10-8-15/h14H,2-12H2,1H3
InChIKeyCYYQFWOUJXOPRV-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.49
Rot. Bonds4

About 4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane

4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane (PubChem CID 63143301) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane
PubChem CID63143301
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane
SMILESCCCC1(CN2CCCOCC2)CCNC1
InChIInChI=1S/C13H26N2O/c1-2-4-13(5-6-14-11-13)12-15-7-3-9-16-10-8-15/h14H,2-12H2,1H3
InChIKeyCYYQFWOUJXOPRV-UHFFFAOYSA-N
XLogP1.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane?
The IUPAC name of 4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane (CID 63143301) is 4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane is CCCC1(CN2CCCOCC2)CCNC1.
What is the InChIKey of 4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane?
The InChIKey is CYYQFWOUJXOPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-2-4-13(5-6-14-11-13)12-15-7-3-9-16-10-8-15/h14H,2-12H2,1H3.
What are the key properties of 4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane?
4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane has a molecular weight of 226.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propylpyrrolidin-3-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 63143301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).