1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one

C16H30N2O3 — CID 176580665

IUPAC1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one
SMILESCCCC(=O)N1CCC(OCCNCC(=O)C(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-4-5-16(20)18-9-6-14(7-10-18)21-11-8-17-12-15(19)13(2)3/h13-14,17H,4-12H2,1-3H3
InChIKeyOGOLOFXIWRFMLJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.61
Rot. Bonds9

About 1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one

1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one (PubChem CID 176580665) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one
PubChem CID176580665
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one
SMILESCCCC(=O)N1CCC(OCCNCC(=O)C(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-4-5-16(20)18-9-6-14(7-10-18)21-11-8-17-12-15(19)13(2)3/h13-14,17H,4-12H2,1-3H3
InChIKeyOGOLOFXIWRFMLJ-UHFFFAOYSA-N
XLogP1.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one?
The IUPAC name of 1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one (CID 176580665) is 1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one.
What is the SMILES notation for 1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one?
The canonical SMILES for 1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one is CCCC(=O)N1CCC(OCCNCC(=O)C(C)C)CC1.
What is the InChIKey of 1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one?
The InChIKey is OGOLOFXIWRFMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-5-16(20)18-9-6-14(7-10-18)21-11-8-17-12-15(19)13(2)3/h13-14,17H,4-12H2,1-3H3.
What are the key properties of 1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one?
1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one has a molecular weight of 298.43 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-butanoylpiperidin-4-yl)oxyethylamino]-3-methylbutan-2-one is sourced from PubChem (CID 176580665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).