1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one

C17H31N3O2 — CID 50959974

IUPAC1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCCOCCN1CCC=C(CN2CCN(C(=O)CC)CC2)C1
InChIInChI=1S/C17H31N3O2/c1-3-17(21)20-10-8-19(9-11-20)15-16-6-5-7-18(14-16)12-13-22-4-2/h6H,3-5,7-15H2,1-2H3
InChIKeyRHOSFYODSFSSBW-UHFFFAOYSA-N
MW309.45 g/mol
LogP1.21
Rot. Bonds7

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

1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 50959974) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID50959974
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCCOCCN1CCC=C(CN2CCN(C(=O)CC)CC2)C1
InChIInChI=1S/C17H31N3O2/c1-3-17(21)20-10-8-19(9-11-20)15-16-6-5-7-18(14-16)12-13-22-4-2/h6H,3-5,7-15H2,1-2H3
InChIKeyRHOSFYODSFSSBW-UHFFFAOYSA-N
XLogP1.21
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Piperazine, 1-(4-morpholinoacetyl)-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-
CID 6446870
(E)-2-methyl-1-morpholin-4-ylpent-2-en-1-one
CID 14773869
N-[(1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide
CID 50952420
(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-morpholin-4-ylmethanone
CID 20756948
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-morpholin-4-ylethanone
CID 59011826
1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-2-morpholin-4-ylethanone
CID 70672434
1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-morpholin-4-ylethanone
CID 117711358
1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-morpholin-4-ylpropane-1,3-dione
CID 175807920
2-Morpholin-4-yl-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone
CID 178635620
(5-bromo-1-methyl-3,6-dihydro-2H-pyridin-3-yl)-morpholin-4-ylmethanone
CID 178677815
Morpholine, 4-(1,2,5,6-tetrahydro-1-methylnicotinoyl)-
CID 45097220
1-methyl-5-{[4-(2-propoxyethyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one
CID 50951644

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one (CID 50959974) is 1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one is CCOCCN1CCC=C(CN2CCN(C(=O)CC)CC2)C1.
What is the InChIKey of 1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is RHOSFYODSFSSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-3-17(21)20-10-8-19(9-11-20)15-16-6-5-7-18(14-16)12-13-22-4-2/h6H,3-5,7-15H2,1-2H3.
What are the key properties of 1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one?
1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 309.45 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 50959974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).