1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone

C17H31N3O — CID 50969617

IUPAC1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2=CCCN(CCC(C)C)C2)CC1
InChIInChI=1S/C17H31N3O/c1-15(2)6-8-18-7-4-5-17(13-18)14-19-9-11-20(12-10-19)16(3)21/h5,15H,4,6-14H2,1-3H3
InChIKeyKMGJDWDPOKDPGB-UHFFFAOYSA-N
MW293.45 g/mol
LogP1.83
Rot. Bonds5

About 1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 50969617) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone
PubChem CID50969617
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2=CCCN(CCC(C)C)C2)CC1
InChIInChI=1S/C17H31N3O/c1-15(2)6-8-18-7-4-5-17(13-18)14-19-9-11-20(12-10-19)16(3)21/h5,15H,4,6-14H2,1-3H3
InChIKeyKMGJDWDPOKDPGB-UHFFFAOYSA-N
XLogP1.83
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N'-Geranylpiperazinyl farnesyl acetamide
CID 6442975
(4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbut-2-enyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
CID 24842198
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 58525080
1-(5-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 58691721
1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 70228626
5,9,13,17-Tetramethyl-1-[4-(2-methylpropyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
CID 70471751
5,9,13,17-Tetramethyl-1-[4-(3-methylbut-2-enyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
CID 70472325
5,9,13,17-Tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
CID 70472954
1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 70672436
(4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(2-methylpropyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
CID 88690805
(4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
CID 88691631
N,4-dimethyl-N-(2-piperidin-1-ylethyl)cyclohexa-1,2,5-triene-1-carboxamide
CID 117755342

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone (CID 50969617) is 1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC2=CCCN(CCC(C)C)C2)CC1.
What is the InChIKey of 1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is KMGJDWDPOKDPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-15(2)6-8-18-7-4-5-17(13-18)14-19-9-11-20(12-10-19)16(3)21/h5,15H,4,6-14H2,1-3H3.
What are the key properties of 1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 293.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(3-methylbutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 50969617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).