ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one

C13H28N2O3 — CID 143505919

IUPACethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one
SMILESCC.COCCOCCN1CCN(C)CCC1=O
InChIInChI=1S/C11H22N2O3.C2H6/c1-12-4-3-11(14)13(6-5-12)7-8-16-10-9-15-2;1-2/h3-10H2,1-2H3;1-2H3
InChIKeyOMQBPTVRXYGKHN-UHFFFAOYSA-N
MW260.38 g/mol
LogP0.84
Rot. Bonds6

About ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one

ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one (PubChem CID 143505919) has the molecular formula C13H28N2O3 and a molecular weight of 260.38 g/mol. Its IUPAC name is ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Nameethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one
PubChem CID143505919
Molecular FormulaC13H28N2O3
Molecular Weight260.38 g/mol
Exact Mass260.21
IUPAC Nameethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one
SMILESCC.COCCOCCN1CCN(C)CCC1=O
InChIInChI=1S/C11H22N2O3.C2H6/c1-12-4-3-11(14)13(6-5-12)7-8-16-10-9-15-2;1-2/h3-10H2,1-2H3;1-2H3
InChIKeyOMQBPTVRXYGKHN-UHFFFAOYSA-N
XLogP0.84
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-Methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 60699856
1-[4-(2-Methoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53518639
4-(2-Methoxyethyl)-1,4-diazepan-5-one
CID 53409879
4-[2-(2-Methoxyethoxy)ethyl]-1-propan-2-yl-1,4-diazepan-5-one
CID 57934783
4-(2-Methoxyethyl)-1-propan-2-yl-1,4-diazepan-5-one
CID 57934790
4-[2-(2-Methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one
CID 70955991
4-(2-Methoxyethyl)-1-methyl-1,4-diazepan-5-one
CID 89135002
4-[2-(Methoxymethoxy)ethyl]-1-methyl-1,4-diazepan-5-one
CID 89171416
N-(2-methoxyethyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]acetamide
CID 142980621
1-[4-(2-Methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 45827762
1-[4-(2-Methoxyethyl)-1,4-diazepan-1-yl]-2-propoxyethanone
CID 48681061
4-(2-Ethoxyethyl)-1,4-diazepan-5-one
CID 53409875

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one?
The IUPAC name of ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one (CID 143505919) is ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one?
The canonical SMILES for ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one is CC.COCCOCCN1CCN(C)CCC1=O.
What is the InChIKey of ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one?
The InChIKey is OMQBPTVRXYGKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3.C2H6/c1-12-4-3-11(14)13(6-5-12)7-8-16-10-9-15-2;1-2/h3-10H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one?
ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one has a molecular weight of 260.38 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 143505919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).