2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide

C17H33N3O — CID 95616410

IUPAC2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCC[C@H](N2CCCCCC2)C1
InChIInChI=1S/C17H33N3O/c1-3-19(4-2)17(21)15-18-11-9-10-16(14-18)20-12-7-5-6-8-13-20/h16H,3-15H2,1-2H3/t16-/m0/s1
InChIKeyOQGOINAEOXTJPE-INIZCTEOSA-N
MW295.47 g/mol
LogP2.20
Rot. Bonds5

About 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide

2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide (PubChem CID 95616410) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide
PubChem CID95616410
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCC[C@H](N2CCCCCC2)C1
InChIInChI=1S/C17H33N3O/c1-3-19(4-2)17(21)15-18-11-9-10-16(14-18)20-12-7-5-6-8-13-20/h16H,3-15H2,1-2H3/t16-/m0/s1
InChIKeyOQGOINAEOXTJPE-INIZCTEOSA-N
XLogP2.20
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
CID 95337438
1-[2-(diethylamino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43385879
2-[(3R)-3-(azepan-1-yl)piperidin-1-yl]-N-propan-2-ylacetamide
CID 95354060
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N,N-bis(prop-2-enyl)acetamide
CID 124749240
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentan-2-one
CID 79935934
N,N-diethyl-2-(3-piperazin-1-ylazetidin-1-yl)acetamide
CID 66197141
N,N-diethyl-2-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95261573
2-(2-methylprop-2-enyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115674890
N-cyclopropyl-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]acetamide
CID 95576047
2-[(3R)-3-(azepan-1-yl)piperidin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 97080531
(3R)-1-ethyl-3-(4-piperidin-1-ylpiperidin-1-yl)piperidine
CID 39801895
N,N-diethyl-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963518

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide (CID 95616410) is 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCC[C@H](N2CCCCCC2)C1.
What is the InChIKey of 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide?
The InChIKey is OQGOINAEOXTJPE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H33N3O/c1-3-19(4-2)17(21)15-18-11-9-10-16(14-18)20-12-7-5-6-8-13-20/h16H,3-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide?
2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide has a molecular weight of 295.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 95616410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).