ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one

C23H54N4O2 — CID 171516221

IUPACethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one
SMILESCC.CC.CC.CC.CN1CCN(CC2CCCO2)CC1.CN1CCNC(=O)C1
InChIInChI=1S/C10H20N2O.C5H10N2O.4C2H6/c1-11-4-6-12(7-5-11)9-10-3-2-8-13-10;1-7-3-2-6-5(8)4-7;4*1-2/h10H,2-9H2,1H3;2-4H2,1H3,(H,6,8);4*1-2H3
InChIKeyADRICMTYRGFONS-UHFFFAOYSA-N
MW418.71 g/mol
LogP3.57
Rot. Bonds2

About ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one

ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one (PubChem CID 171516221) has the molecular formula C23H54N4O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one.

Molecular Properties

Compound Nameethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one
PubChem CID171516221
Molecular FormulaC23H54N4O2
Molecular Weight418.71 g/mol
Exact Mass418.42
IUPAC Nameethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one
SMILESCC.CC.CC.CC.CN1CCN(CC2CCCO2)CC1.CN1CCNC(=O)C1
InChIInChI=1S/C10H20N2O.C5H10N2O.4C2H6/c1-11-4-6-12(7-5-11)9-10-3-2-8-13-10;1-7-3-2-6-5(8)4-7;4*1-2/h10H,2-9H2,1H3;2-4H2,1H3,(H,6,8);4*1-2H3
InChIKeyADRICMTYRGFONS-UHFFFAOYSA-N
XLogP3.57
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.71
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(oxolan-2-ylmethyl)-1,4-diazocan-5-one
CID 117015418
1-(oxolan-2-ylmethyl)piperazine-2,5-dione
CID 64872858
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane
CID 54379759
2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanol
CID 94190741
1-(iodomethyl)-4-(oxolan-2-ylmethyl)piperazine
CID 163911646
2-[(4-methylpiperazin-1-yl)methyl]morpholine
CID 14627568
4,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-3-one
CID 117025156
1,4-dimethylpiperazin-2-one;4-methylpiperazin-2-one
CID 90079623
1-(oxan-2-ylmethyl)piperazine
CID 14981447
3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-amine
CID 16768404
1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 63387476

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one?
The IUPAC name of ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one (CID 171516221) is ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one.
What is the SMILES notation for ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one?
The canonical SMILES for ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one is CC.CC.CC.CC.CN1CCN(CC2CCCO2)CC1.CN1CCNC(=O)C1.
What is the InChIKey of ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one?
The InChIKey is ADRICMTYRGFONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.C5H10N2O.4C2H6/c1-11-4-6-12(7-5-11)9-10-3-2-8-13-10;1-7-3-2-6-5(8)4-7;4*1-2/h10H,2-9H2,1H3;2-4H2,1H3,(H,6,8);4*1-2H3.
What are the key properties of ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one?
ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one has a molecular weight of 418.71 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one is sourced from PubChem (CID 171516221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).