4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one

C21H42N2O5 — CID 170000941

IUPAC4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCCOCCCCCCOCCOCCOCCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H42N2O5/c1-3-25-14-6-4-5-7-15-26-17-19-28-20-18-27-16-8-9-21(24)23-12-10-22(2)11-13-23/h3-20H2,1-2H3
InChIKeyYVMSWNMKOURUDP-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.19
Rot. Bonds18

About 4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one

4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 170000941) has the molecular formula C21H42N2O5 and a molecular weight of 402.58 g/mol. Its IUPAC name is 4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID170000941
Molecular FormulaC21H42N2O5
Molecular Weight402.58 g/mol
Exact Mass402.31
IUPAC Name4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCCOCCCCCCOCCOCCOCCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H42N2O5/c1-3-25-14-6-4-5-7-15-26-17-19-28-20-18-27-16-8-9-21(24)23-12-10-22(2)11-13-23/h3-20H2,1-2H3
InChIKeyYVMSWNMKOURUDP-UHFFFAOYSA-N
XLogP2.19
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[3-(5-ethoxypentoxy)propoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 168970015
ethane;4-ethoxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 156820072
6-ethoxy-1-[4-(2-methylpropyl)piperazin-1-yl]hexan-1-one
CID 166112079
1-(4-methylpiperazin-1-yl)heptadecan-1-one
CID 10043612
4-ethoxy-1-(4-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 80707058
5-[4-(4-butoxybutanoyl)piperazin-1-yl]pentyl hypoiodite
CID 166694777
1-(4-methylpiperazin-1-yl)hexan-1-one
CID 3470875
1-(5-ethoxypentyl)-4-methylpiperazine
CID 155702550
3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 166478742
4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78881730
4-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]butan-1-one
CID 119843365
4-amino-1-[4-(2-ethoxyethoxy)piperidin-1-yl]butan-1-one
CID 54872251

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one (CID 170000941) is 4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one is CCOCCCCCCOCCOCCOCCCC(=O)N1CCN(C)CC1.
What is the InChIKey of 4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is YVMSWNMKOURUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O5/c1-3-25-14-6-4-5-7-15-26-17-19-28-20-18-27-16-8-9-21(24)23-12-10-22(2)11-13-23/h3-20H2,1-2H3.
What are the key properties of 4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one?
4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 402.58 g/mol, XLogP of 2.19, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 170000941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).