cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone

C14H21NO — CID 87716102

IUPACcyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)C1=CCCC=C1
InChIInChI=1S/C14H21NO/c1-2-13-10-6-7-11-15(13)14(16)12-8-4-3-5-9-12/h4,8-9,13H,2-3,5-7,10-11H2,1H3
InChIKeyPQWQRIORQVQAGO-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.05
Rot. Bonds2

About cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone

cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone (PubChem CID 87716102) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone
PubChem CID87716102
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Namecyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)C1=CCCC=C1
InChIInChI=1S/C14H21NO/c1-2-13-10-6-7-11-15(13)14(16)12-8-4-3-5-9-12/h4,8-9,13H,2-3,5-7,10-11H2,1H3
InChIKeyPQWQRIORQVQAGO-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone?
The IUPAC name of cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone (CID 87716102) is cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone is CCC1CCCCN1C(=O)C1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone?
The InChIKey is PQWQRIORQVQAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-2-13-10-6-7-11-15(13)14(16)12-8-4-3-5-9-12/h4,8-9,13H,2-3,5-7,10-11H2,1H3.
What are the key properties of cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone?
cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone has a molecular weight of 219.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-(2-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 87716102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).