2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

C20H40N2O3 — CID 171593629

IUPAC2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)CCCCCCOCCOCC(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C20H40N2O3/c1-18(2)9-7-5-6-8-14-24-15-16-25-17-20(23)22-12-10-21(11-13-22)19(3)4/h18-19H,5-17H2,1-4H3
InChIKeyRXAVQGDHLDYOMN-UHFFFAOYSA-N
MW356.55 g/mol
LogP3.18
Rot. Bonds13

About 2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 171593629) has the molecular formula C20H40N2O3 and a molecular weight of 356.55 g/mol. Its IUPAC name is 2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID171593629
Molecular FormulaC20H40N2O3
Molecular Weight356.55 g/mol
Exact Mass356.30
IUPAC Name2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)CCCCCCOCCOCC(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C20H40N2O3/c1-18(2)9-7-5-6-8-14-24-15-16-25-17-20(23)22-12-10-21(11-13-22)19(3)4/h18-19H,5-17H2,1-4H3
InChIKeyRXAVQGDHLDYOMN-UHFFFAOYSA-N
XLogP3.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 171593629) is 2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is CC(C)CCCCCCOCCOCC(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of 2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is RXAVQGDHLDYOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O3/c1-18(2)9-7-5-6-8-14-24-15-16-25-17-20(23)22-12-10-21(11-13-22)19(3)4/h18-19H,5-17H2,1-4H3.
What are the key properties of 2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 356.55 g/mol, XLogP of 3.18, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-methyloctoxy)ethoxy]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 171593629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).