1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride

C12H23ClN2O2 — CID 119771971

IUPAC1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
SMILESCC1CN(C(=O)CC2CCCN2)CCCO1.Cl
InChIInChI=1S/C12H22N2O2.ClH/c1-10-9-14(6-3-7-16-10)12(15)8-11-4-2-5-13-11;/h10-11,13H,2-9H2,1H3;1H
InChIKeyXIPKJSKHAOGHTJ-UHFFFAOYSA-N
MW262.78 g/mol
LogP1.19
Rot. Bonds2

About 1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride

1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride (PubChem CID 119771971) has the molecular formula C12H23ClN2O2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
PubChem CID119771971
Molecular FormulaC12H23ClN2O2
Molecular Weight262.78 g/mol
Exact Mass262.14
IUPAC Name1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
SMILESCC1CN(C(=O)CC2CCCN2)CCCO1.Cl
InChIInChI=1S/C12H22N2O2.ClH/c1-10-9-14(6-3-7-16-10)12(15)8-11-4-2-5-13-11;/h10-11,13H,2-9H2,1H3;1H
InChIKeyXIPKJSKHAOGHTJ-UHFFFAOYSA-N
XLogP1.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-1,4-oxazepan-4-yl)-2-piperidin-2-ylethanone
CID 62972970
1-(2-methylmorpholin-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119698735
1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119861929
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyrrolidin-2-ylethanone
CID 104958689
1-(2-methyl-1,4-oxazepan-4-yl)-2-morpholin-2-ylethanone;hydrochloride
CID 119771962
2-(azetidin-3-yl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 64609795
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
1-(3-methylpyrrolidin-1-yl)-2-piperidin-2-ylethanone
CID 61226626
1-(2-methylmorpholin-4-yl)-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethanone
CID 106614579
2-[(2S)-piperidin-2-yl]-1-pyrrolidin-1-ylethanone
CID 29083930
[(2R,3S)-2-methylmorpholin-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 120930831
1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 64597887

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride?
The IUPAC name of 1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride (CID 119771971) is 1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride.
What is the SMILES notation for 1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride?
The canonical SMILES for 1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride is CC1CN(C(=O)CC2CCCN2)CCCO1.Cl.
What is the InChIKey of 1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride?
The InChIKey is XIPKJSKHAOGHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.ClH/c1-10-9-14(6-3-7-16-10)12(15)8-11-4-2-5-13-11;/h10-11,13H,2-9H2,1H3;1H.
What are the key properties of 1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride?
1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride has a molecular weight of 262.78 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,4-oxazepan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride is sourced from PubChem (CID 119771971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).