2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one

C22H40N4O2 — CID 55432147

IUPAC2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H40N4O2/c1-3-20-10-6-9-13-26(20)22(28)19(2)24-16-14-23(15-17-24)18-21(27)25-11-7-4-5-8-12-25/h19-20H,3-18H2,1-2H3
InChIKeyZSZSTCXEWBAZLA-UHFFFAOYSA-N
MW392.59 g/mol
LogP2.19
Rot. Bonds5

About 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one (PubChem CID 55432147) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
PubChem CID55432147
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H40N4O2/c1-3-20-10-6-9-13-26(20)22(28)19(2)24-16-14-23(15-17-24)18-21(27)25-11-7-4-5-8-12-25/h19-20H,3-18H2,1-2H3
InChIKeyZSZSTCXEWBAZLA-UHFFFAOYSA-N
XLogP2.19
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(2-Methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone
CID 3226817
1-(2,6-Dimethylpiperidin-1-yl)-2-(4-ethyl-1,4-diazepan-1-yl)ethanone
CID 53548501
2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 95337344
1-(4-methylpiperazin-1-yl)-2-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
CID 97803391
2-(1-Methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 121529
11-[(2-Ethylpiperidin-1-yl)acetyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
CID 56746532
N,N-dimethyl-2-[4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,4-diazepan-1-yl]acetamide
CID 71863183
1,2,3,6-Tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one
CID 20705146
2-Ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one
CID 20705165
3,3,4,5,5-Pentamethyl-1-[10-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)decyl]piperazine-2,6-dione
CID 20741651
3,3,4,5,5-Pentamethyl-1-[6-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)hexyl]piperazine-2,6-dione
CID 20741653
2-[4-(Diethylamino)piperidin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57442409

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one (CID 55432147) is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one is CCC1CCCCN1C(=O)C(C)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The InChIKey is ZSZSTCXEWBAZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O2/c1-3-20-10-6-9-13-26(20)22(28)19(2)24-16-14-23(15-17-24)18-21(27)25-11-7-4-5-8-12-25/h19-20H,3-18H2,1-2H3.
What are the key properties of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one has a molecular weight of 392.59 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 55432147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).