2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone

C18H31N3O — CID 56889573

IUPAC2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(CC2CC=CCC2)CC1)N1CCCCC1
InChIInChI=1S/C18H31N3O/c22-18(21-9-5-2-6-10-21)16-20-13-11-19(12-14-20)15-17-7-3-1-4-8-17/h1,3,17H,2,4-16H2
InChIKeyTUBBODKTZOVZAV-UHFFFAOYSA-N
MW305.47 g/mol
LogP1.97
Rot. Bonds4

About 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 56889573) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID56889573
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(CC2CC=CCC2)CC1)N1CCCCC1
InChIInChI=1S/C18H31N3O/c22-18(21-9-5-2-6-10-21)16-20-13-11-19(12-14-20)15-17-7-3-1-4-8-17/h1,3,17H,2,4-16H2
InChIKeyTUBBODKTZOVZAV-UHFFFAOYSA-N
XLogP1.97
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone (CID 56889573) is 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCN(CC2CC=CCC2)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is TUBBODKTZOVZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c22-18(21-9-5-2-6-10-21)16-20-13-11-19(12-14-20)15-17-7-3-1-4-8-17/h1,3,17H,2,4-16H2.
What are the key properties of 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 305.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 56889573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).