3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

C13H21N3O2 — CID 70728567

IUPAC3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C13H21N3O2/c1-2-18-9-5-12(17)16-8-3-4-11(10-16)13-14-6-7-15-13/h6-7,11H,2-5,8-10H2,1H3,(H,14,15)
InChIKeyXONXFYBZCPRAOM-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.54
Rot. Bonds5

About 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 70728567) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID70728567
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C13H21N3O2/c1-2-18-9-5-12(17)16-8-3-4-11(10-16)13-14-6-7-15-13/h6-7,11H,2-5,8-10H2,1H3,(H,14,15)
InChIKeyXONXFYBZCPRAOM-UHFFFAOYSA-N
XLogP1.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-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 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one (CID 70728567) is 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one is CCOCCC(=O)N1CCCC(c2ncc[nH]2)C1.
What is the InChIKey of 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is XONXFYBZCPRAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-18-9-5-12(17)16-8-3-4-11(10-16)13-14-6-7-15-13/h6-7,11H,2-5,8-10H2,1H3,(H,14,15).
What are the key properties of 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 251.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70728567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).