2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone

C13H21N3O2 — CID 52992542

IUPAC2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C13H21N3O2/c1-2-18-10-13(17)16-6-3-12(4-7-16)9-15-8-5-14-11-15/h5,8,11-12H,2-4,6-7,9-10H2,1H3
InChIKeyPNHAKTNOJFRYLJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.16
Rot. Bonds5

About 2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone

2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 52992542) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID52992542
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C13H21N3O2/c1-2-18-10-13(17)16-6-3-12(4-7-16)9-15-8-5-14-11-15/h5,8,11-12H,2-4,6-7,9-10H2,1H3
InChIKeyPNHAKTNOJFRYLJ-UHFFFAOYSA-N
XLogP1.16
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 52992542) is 2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone is CCOCC(=O)N1CCC(Cn2ccnc2)CC1.
What is the InChIKey of 2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is PNHAKTNOJFRYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-18-10-13(17)16-6-3-12(4-7-16)9-15-8-5-14-11-15/h5,8,11-12H,2-4,6-7,9-10H2,1H3.
What are the key properties of 2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 251.33 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 52992542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).