1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one

C16H30N2O2 — CID 104747789

IUPAC1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one
SMILESCNC(CN1CCC(C(C)C)CCC1=O)C1CCOC1
InChIInChI=1S/C16H30N2O2/c1-12(2)13-4-5-16(19)18(8-6-13)10-15(17-3)14-7-9-20-11-14/h12-15,17H,4-11H2,1-3H3
InChIKeyUPTCHKGEMNZELS-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.90
Rot. Bonds5

About 1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one

1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one (PubChem CID 104747789) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one
PubChem CID104747789
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one
SMILESCNC(CN1CCC(C(C)C)CCC1=O)C1CCOC1
InChIInChI=1S/C16H30N2O2/c1-12(2)13-4-5-16(19)18(8-6-13)10-15(17-3)14-7-9-20-11-14/h12-15,17H,4-11H2,1-3H3
InChIKeyUPTCHKGEMNZELS-UHFFFAOYSA-N
XLogP1.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propylazepan-2-one
CID 104747771
1-ethyl-4-[2-(methylamino)-2-(oxolan-3-yl)ethyl]piperazine-2,5-dione
CID 104747969
N-methyl-1-(oxolan-3-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine
CID 104746479
1-[2-(ethylamino)-2-(oxolan-3-yl)ethyl]-4-propan-2-ylpyrrolidin-2-one
CID 104748173
2-(2,3-dihydroindol-1-yl)-N-methyl-1-(oxolan-3-yl)ethanamine
CID 113447953
2-(3-ethylmorpholin-4-yl)-N-methyl-1-(oxolan-3-yl)ethanamine
CID 113448072
5-tert-butyl-1-[2-cyclopentyl-2-(methylamino)ethyl]azepan-2-one
CID 104747795
1-[2-cyclopentyl-2-(methylamino)ethyl]azocan-2-one
CID 104747242
1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one
CID 115773415
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methyl-1-(oxolan-3-yl)ethanamine
CID 102725921
2-(2-ethylpiperidin-1-yl)-N-methyl-1-(oxolan-3-yl)ethanamine
CID 104744647
N-methyl-2-(2-methylpiperidin-1-yl)-1-(oxolan-3-yl)ethanamine
CID 104744306

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one?
The IUPAC name of 1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one (CID 104747789) is 1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one?
The canonical SMILES for 1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one is CNC(CN1CCC(C(C)C)CCC1=O)C1CCOC1.
What is the InChIKey of 1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one?
The InChIKey is UPTCHKGEMNZELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-12(2)13-4-5-16(19)18(8-6-13)10-15(17-3)14-7-9-20-11-14/h12-15,17H,4-11H2,1-3H3.
What are the key properties of 1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one?
1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one has a molecular weight of 282.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 104747789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).