1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one

C21H35N3O — CID 50978405

IUPAC1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(CC2=CCCN(C3C=CCCC3)C2)CC1
InChIInChI=1S/C21H35N3O/c1-18(2)15-21(25)23-13-11-22(12-14-23)16-19-7-6-10-24(17-19)20-8-4-3-5-9-20/h4,7-8,18,20H,3,5-6,9-17H2,1-2H3
InChIKeyKIXFLBMZGNPFMB-UHFFFAOYSA-N
MW345.53 g/mol
LogP2.92
Rot. Bonds5

About 1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 50978405) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID50978405
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(CC2=CCCN(C3C=CCCC3)C2)CC1
InChIInChI=1S/C21H35N3O/c1-18(2)15-21(25)23-13-11-22(12-14-23)16-19-7-6-10-24(17-19)20-8-4-3-5-9-20/h4,7-8,18,20H,3,5-6,9-17H2,1-2H3
InChIKeyKIXFLBMZGNPFMB-UHFFFAOYSA-N
XLogP2.92
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 52.92
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 1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 50978405) is 1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(CC2=CCCN(C3C=CCCC3)C2)CC1.
What is the InChIKey of 1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is KIXFLBMZGNPFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O/c1-18(2)15-21(25)23-13-11-22(12-14-23)16-19-7-6-10-24(17-19)20-8-4-3-5-9-20/h4,7-8,18,20H,3,5-6,9-17H2,1-2H3.
What are the key properties of 1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 345.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-cyclohex-2-en-1-yl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 50978405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).