4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane

C18H34N2O3 — CID 143432826

IUPAC4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane
SMILESCC.CC.COCCN1CCN(C(=O)C2=CCCC=CO2)CC1
InChIInChI=1S/C14H22N2O3.2C2H6/c1-18-12-10-15-6-8-16(9-7-15)14(17)13-5-3-2-4-11-19-13;2*1-2/h4-5,11H,2-3,6-10,12H2,1H3;2*1-2H3
InChIKeyHZKULVOXFAWXHL-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.04
Rot. Bonds4

About 4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane

4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane (PubChem CID 143432826) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane.

Molecular Properties

Compound Name4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane
PubChem CID143432826
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Name4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane
SMILESCC.CC.COCCN1CCN(C(=O)C2=CCCC=CO2)CC1
InChIInChI=1S/C14H22N2O3.2C2H6/c1-18-12-10-15-6-8-16(9-7-15)14(17)13-5-3-2-4-11-19-13;2*1-2/h4-5,11H,2-3,6-10,12H2,1H3;2*1-2H3
InChIKeyHZKULVOXFAWXHL-UHFFFAOYSA-N
XLogP3.04
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-1-yl)-(4H-pyran-2-yl)methanone
CID 142266447
(4-methylpiperazin-1-yl)-(4H-pyran-2-yl)methanone
CID 143290782
2,3-Dihydrofuran-5-yl-(4-methylpiperazin-1-yl)methanone
CID 143306085
(Z)-2-ethenoxy-1-(4-propylpiperazin-1-yl)but-2-en-1-one
CID 143432990
ethane;(Z)-2-ethenoxy-1-(4-propylpiperazin-1-yl)but-2-en-1-one
CID 143677725
1-[4-(3,4-dihydro-2H-pyran-6-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 71871542
2-methyl-6-{[4-(2-morpholin-4-ylethyl)piperazin-1-yl]carbonyl}-4H-pyran-4-one
CID 118775560
N,6-dimethyl-N-(2-morpholin-4-ylethyl)-4-oxo-4H-pyran-2-carboxamide
CID 124210158
N-ethyl-6-methyl-N-(2-morpholin-4-ylethyl)-4-oxo-4H-pyran-2-carboxamide
CID 132418426
5-Methoxy-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]pyran-4-one
CID 136540030
4,5-Dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 143432827

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane?
The IUPAC name of 4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane (CID 143432826) is 4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane.
What is the SMILES notation for 4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane?
The canonical SMILES for 4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane is CC.CC.COCCN1CCN(C(=O)C2=CCCC=CO2)CC1.
What is the InChIKey of 4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane?
The InChIKey is HZKULVOXFAWXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3.2C2H6/c1-18-12-10-15-6-8-16(9-7-15)14(17)13-5-3-2-4-11-19-13;2*1-2/h4-5,11H,2-3,6-10,12H2,1H3;2*1-2H3.
What are the key properties of 4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane?
4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane has a molecular weight of 326.48 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrooxepin-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;ethane is sourced from PubChem (CID 143432826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).