2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C13H25N2O2+ — CID 7436722

IUPAC2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(C[NH+]1CCCCCC1)NC[C@@H]1CCCO1
InChIInChI=1S/C13H24N2O2/c16-13(14-10-12-6-5-9-17-12)11-15-7-3-1-2-4-8-15/h12H,1-11H2,(H,14,16)/p+1/t12-/m0/s1
InChIKeyNCOSXFCLEZAKOB-LBPRGKRZSA-O
MW241.35 g/mol
LogP-0.26
Rot. Bonds4

About 2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 7436722) has the molecular formula C13H25N2O2+ and a molecular weight of 241.35 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID7436722
Molecular FormulaC13H25N2O2+
Molecular Weight241.35 g/mol
Exact Mass241.19
IUPAC Name2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(C[NH+]1CCCCCC1)NC[C@@H]1CCCO1
InChIInChI=1S/C13H24N2O2/c16-13(14-10-12-6-5-9-17-12)11-15-7-3-1-2-4-8-15/h12H,1-11H2,(H,14,16)/p+1/t12-/m0/s1
InChIKeyNCOSXFCLEZAKOB-LBPRGKRZSA-O
XLogP-0.26
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 7436722) is 2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(C[NH+]1CCCCCC1)NC[C@@H]1CCCO1.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is NCOSXFCLEZAKOB-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H24N2O2/c16-13(14-10-12-6-5-9-17-12)11-15-7-3-1-2-4-8-15/h12H,1-11H2,(H,14,16)/p+1/t12-/m0/s1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 241.35 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 7436722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).