2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide

C18H31N5O2 — CID 55432209

IUPAC2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H31N5O2/c1-20(8-6-7-19)17(24)15-21-11-13-22(14-12-21)16-18(25)23-9-4-2-3-5-10-23/h2-6,8-16H2,1H3
InChIKeyKPOVPDNWHJPAQT-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.38
Rot. Bonds6

About 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 55432209) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID55432209
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H31N5O2/c1-20(8-6-7-19)17(24)15-21-11-13-22(14-12-21)16-18(25)23-9-4-2-3-5-10-23/h2-6,8-16H2,1H3
InChIKeyKPOVPDNWHJPAQT-UHFFFAOYSA-N
XLogP0.38
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 95337344
1-(Azepan-1-yl)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 8006898
2-[3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
CID 53613614
1-(Azepan-1-yl)-2-piperidin-1-ylethanone
CID 45794876
1,4-Dihexylpiperazine-2,3-dione
CID 141211554
1,4-Dihexylpiperazine-2,5-dione
CID 13308130
3-[Methyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanenitrile
CID 28387313
3-[[2-(Azepan-1-yl)-2-oxoethyl]-methylamino]propanenitrile
CID 28387321
2-[4-[2-(Azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 34905324
2-(Azepan-1-yl)-1-piperidin-1-ylethanone
CID 39903845
N-(2-cyanoethyl)-N-methyl-2-piperidin-1-ylacetamide
CID 43213995
2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide
CID 43213998

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide (CID 55432209) is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is KPOVPDNWHJPAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-20(8-6-7-19)17(24)15-21-11-13-22(14-12-21)16-18(25)23-9-4-2-3-5-10-23/h2-6,8-16H2,1H3.
What are the key properties of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide?
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 349.48 g/mol, XLogP of 0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 55432209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).