1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine

C40H85N11O5 — CID 161122214

IUPAC1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine
SMILESCN1CCCCCC1.CN1CCCN(C)CC1.CN1CCCNC1=O.CN1CCCOC1=O.CN1CCN(C)CC1.CN1CCNCC1.CN1CCOCC1=O
InChIInChI=1S/C7H16N2.C7H15N.C6H14N2.C5H10N2O.C5H12N2.2C5H9NO2/c1-8-4-3-5-9(2)7-6-8;1-8-6-4-2-3-5-7-8;1-7-3-5-8(2)6-4-7;1-7-4-2-3-6-5(7)8;1-7-4-2-6-3-5-7;1-6-2-3-8-4-5(6)7;1-6-3-2-4-8-5(6)7/h3-7H2,1-2H3;2-7H2,1H3;3-6H2,1-2H3;2-4H2,1H3,(H,6,8);6H,2-5H2,1H3;2*2-4H2,1H3
InChIKeyULCFUTLXHBBGBC-UHFFFAOYSA-N
MW800.19 g/mol
LogP1.10
Rot. Bonds

About 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine

1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine (PubChem CID 161122214) has the molecular formula C40H85N11O5 and a molecular weight of 800.19 g/mol. Its IUPAC name is 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine.

Molecular Properties

Compound Name1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine
PubChem CID161122214
Molecular FormulaC40H85N11O5
Molecular Weight800.19 g/mol
Exact Mass799.67
IUPAC Name1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine
SMILESCN1CCCCCC1.CN1CCCN(C)CC1.CN1CCCNC1=O.CN1CCCOC1=O.CN1CCN(C)CC1.CN1CCNCC1.CN1CCOCC1=O
InChIInChI=1S/C7H16N2.C7H15N.C6H14N2.C5H10N2O.C5H12N2.2C5H9NO2/c1-8-4-3-5-9(2)7-6-8;1-8-6-4-2-3-5-7-8;1-7-3-5-8(2)6-4-7;1-7-4-2-3-6-5(7)8;1-7-4-2-6-3-5-7;1-6-2-3-8-4-5(6)7;1-6-3-2-4-8-5(6)7/h3-7H2,1-2H3;2-7H2,1H3;3-6H2,1-2H3;2-4H2,1H3,(H,6,8);6H,2-5H2,1H3;2*2-4H2,1H3
InChIKeyULCFUTLXHBBGBC-UHFFFAOYSA-N
XLogP1.10
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.19
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

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CID 20610192
1,4-dimethylpiperazine;1-methylazepan-2-one;1-methyl-1,3-diazinan-2-one;1-methylimidazole;4-methylmorpholine;1-methylpiperidine;1-methylpyridin-1-ium;1-methylpyrrolidine
CID 158228763
1,4-dimethylpiperazine;methane;1-methylpiperazine;bis(1-methylpiperidine)
CID 160957043
1,4-dimethylpiperazine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylthiomorpholine
CID 159858771
1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine
CID 157410523
1-methyl-1,4-diazepane
CID 161378839
nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate
CID 71676802
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CID 166166790
3-methyl-1,3-oxazolidin-2-one;1,3-oxazolidin-2-one
CID 23176876
ethylcyclohexane;4-ethyloxane;4-ethylpiperidine;3-methyl-3-azabicyclo[3.1.0]hexane;1-methylazetidine;methylcyclopropane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;1-methylpyrrolidin-2-one
CID 164982416
1-methylpiperidine;1-methylpyrrolidin-2-one
CID 18416662

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine?
The IUPAC name of 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine (CID 161122214) is 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine.
What is the SMILES notation for 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine?
The canonical SMILES for 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine is CN1CCCCCC1.CN1CCCN(C)CC1.CN1CCCNC1=O.CN1CCCOC1=O.CN1CCN(C)CC1.CN1CCNCC1.CN1CCOCC1=O.
What is the InChIKey of 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine?
The InChIKey is ULCFUTLXHBBGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2.C7H15N.C6H14N2.C5H10N2O.C5H12N2.2C5H9NO2/c1-8-4-3-5-9(2)7-6-8;1-8-6-4-2-3-5-7-8;1-7-3-5-8(2)6-4-7;1-7-4-2-3-6-5(7)8;1-7-4-2-6-3-5-7;1-6-2-3-8-4-5(6)7;1-6-3-2-4-8-5(6)7/h3-7H2,1-2H3;2-7H2,1H3;3-6H2,1-2H3;2-4H2,1H3,(H,6,8);6H,2-5H2,1H3;2*2-4H2,1H3.
What are the key properties of 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine?
1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine has a molecular weight of 800.19 g/mol, XLogP of 1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine is sourced from PubChem (CID 161122214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).