1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one

C18H36N2O4 — CID 156819721

IUPAC1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one
SMILESCCC(C)N1CCN(C(=O)CCOCCOCCOC(C)C)CC1
InChIInChI=1S/C18H36N2O4/c1-5-17(4)19-7-9-20(10-8-19)18(21)6-11-22-12-13-23-14-15-24-16(2)3/h16-17H,5-15H2,1-4H3
InChIKeyXYWJHZUYWJRJCV-UHFFFAOYSA-N
MW344.50 g/mol
LogP1.78
Rot. Bonds12

About 1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one

1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one (PubChem CID 156819721) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one.

Molecular Properties

Compound Name1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one
PubChem CID156819721
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Name1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one
SMILESCCC(C)N1CCN(C(=O)CCOCCOCCOC(C)C)CC1
InChIInChI=1S/C18H36N2O4/c1-5-17(4)19-7-9-20(10-8-19)18(21)6-11-22-12-13-23-14-15-24-16(2)3/h16-17H,5-15H2,1-4H3
InChIKeyXYWJHZUYWJRJCV-UHFFFAOYSA-N
XLogP1.78
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-aminopropan-2-yl)piperazin-1-yl]-3-ethoxypropan-1-one
CID 63337400
3-propan-2-yloxy-1-thiomorpholin-4-ylpropan-1-one
CID 86996424
1-[4-(1-aminoethyl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 119517505
4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 178062981
1-[4-(1-aminopentan-3-yl)piperazin-1-yl]-3-propoxypropan-1-one
CID 62688236
4-butan-2-ylpiperazine-1-carbonyl chloride
CID 79887170
1-[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-3-(2-propan-2-yloxyethoxy)propan-1-one
CID 154671447
3-[2-(2-propan-2-yloxyethoxy)ethoxy]propanoic acid
CID 87458033
1-(4-butan-2-ylpiperazin-1-yl)-4-hydroxy-2-methylidenebutan-1-one
CID 167091632
1-(4-butan-2-ylpiperazin-1-yl)-4-(4-methoxycyclohexyl)butan-1-one
CID 175629703
4-methyl-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 176650799
3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 166478742

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one?
The IUPAC name of 1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one (CID 156819721) is 1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one.
What is the SMILES notation for 1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one?
The canonical SMILES for 1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one is CCC(C)N1CCN(C(=O)CCOCCOCCOC(C)C)CC1.
What is the InChIKey of 1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one?
The InChIKey is XYWJHZUYWJRJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-5-17(4)19-7-9-20(10-8-19)18(21)6-11-22-12-13-23-14-15-24-16(2)3/h16-17H,5-15H2,1-4H3.
What are the key properties of 1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one?
1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one has a molecular weight of 344.50 g/mol, XLogP of 1.78, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one is sourced from PubChem (CID 156819721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).