2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone

C17H31N3O — CID 131947868

IUPAC2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
SMILESCC1CCCCN1C1CN(C(=O)CN2CCCCCC2)C1
InChIInChI=1S/C17H31N3O/c1-15-8-4-7-11-20(15)16-12-19(13-16)17(21)14-18-9-5-2-3-6-10-18/h15-16H,2-14H2,1H3
InChIKeyGBQQOBJCIXULPV-UHFFFAOYSA-N
MW293.45 g/mol
LogP1.95
Rot. Bonds3

About 2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone

2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone (PubChem CID 131947868) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
PubChem CID131947868
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
SMILESCC1CCCCN1C1CN(C(=O)CN2CCCCCC2)C1
InChIInChI=1S/C17H31N3O/c1-15-8-4-7-11-20(15)16-12-19(13-16)17(21)14-18-9-5-2-3-6-10-18/h15-16H,2-14H2,1H3
InChIKeyGBQQOBJCIXULPV-UHFFFAOYSA-N
XLogP1.95
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzotriazol-2-yl)-1-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]ethanone
CID 96579253
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone
CID 122557295
2-piperidin-1-yl-1-(3-propan-2-ylazetidin-1-yl)ethanone
CID 177010544
1-[3-[(2R)-2-methylpiperidin-1-yl]azetidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 96576936
1-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-2-pyridin-3-ylethanone
CID 96582023
1-(2-methylpiperidin-1-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 127272562
2-(4-methylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 39903910
2-(azepan-1-yl)-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 94823036
2-(azepan-1-yl)-1-(2-methylmorpholin-4-yl)ethanone
CID 51074710
2-(azocan-1-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 87012815
4-[(2R)-2-methylpiperidin-1-yl]cyclohexane-1-carboxylic acid
CID 129375560
2-(4-aminopiperidin-1-yl)-1-(2-methylazepan-1-yl)ethanone
CID 79328192

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone (CID 131947868) is 2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone is CC1CCCCN1C1CN(C(=O)CN2CCCCCC2)C1.
What is the InChIKey of 2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone?
The InChIKey is GBQQOBJCIXULPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-15-8-4-7-11-20(15)16-12-19(13-16)17(21)14-18-9-5-2-3-6-10-18/h15-16H,2-14H2,1H3.
What are the key properties of 2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone has a molecular weight of 293.45 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 131947868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).