1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone

C16H29N3O — CID 58525080

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2CC=C(C(C)(C)C)CC2)CC1
InChIInChI=1S/C16H29N3O/c1-16(2,3)14-5-7-19(8-6-14)15(20)13-18-11-9-17(4)10-12-18/h5H,6-13H2,1-4H3
InChIKeyZPXWKOJMLWOFIT-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.44
Rot. Bonds2

About 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 58525080) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID58525080
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2CC=C(C(C)(C)C)CC2)CC1
InChIInChI=1S/C16H29N3O/c1-16(2,3)14-5-7-19(8-6-14)15(20)13-18-11-9-17(4)10-12-18/h5H,6-13H2,1-4H3
InChIKeyZPXWKOJMLWOFIT-UHFFFAOYSA-N
XLogP1.44
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.44
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-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone (CID 58525080) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)N2CC=C(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ZPXWKOJMLWOFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-16(2,3)14-5-7-19(8-6-14)15(20)13-18-11-9-17(4)10-12-18/h5H,6-13H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 279.43 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 58525080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).