1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone

C18H29N3O2 — CID 46981614

IUPAC1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone
SMILESCc1nccn1CCC1CCN(C(=O)CC2CCCCO2)CC1
InChIInChI=1S/C18H29N3O2/c1-15-19-8-12-20(15)9-5-16-6-10-21(11-7-16)18(22)14-17-4-2-3-13-23-17/h8,12,16-17H,2-7,9-11,13-14H2,1H3
InChIKeyAKXJHTPVXHNLLQ-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.78
Rot. Bonds5

About 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone

1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone (PubChem CID 46981614) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone
PubChem CID46981614
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone
SMILESCc1nccn1CCC1CCN(C(=O)CC2CCCCO2)CC1
InChIInChI=1S/C18H29N3O2/c1-15-19-8-12-20(15)9-5-16-6-10-21(11-7-16)18(22)14-17-4-2-3-13-23-17/h8,12,16-17H,2-7,9-11,13-14H2,1H3
InChIKeyAKXJHTPVXHNLLQ-UHFFFAOYSA-N
XLogP2.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone?
The IUPAC name of 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone (CID 46981614) is 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone?
The canonical SMILES for 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone is Cc1nccn1CCC1CCN(C(=O)CC2CCCCO2)CC1.
What is the InChIKey of 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone?
The InChIKey is AKXJHTPVXHNLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-15-19-8-12-20(15)9-5-16-6-10-21(11-7-16)18(22)14-17-4-2-3-13-23-17/h8,12,16-17H,2-7,9-11,13-14H2,1H3.
What are the key properties of 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone?
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone has a molecular weight of 319.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone is sourced from PubChem (CID 46981614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).