3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane

C13H28N2O — CID 106458861

IUPAC3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane
SMILESCCCOCCN1CCCNC(C)(CC)C1
InChIInChI=1S/C13H28N2O/c1-4-10-16-11-9-15-8-6-7-14-13(3,5-2)12-15/h14H,4-12H2,1-3H3
InChIKeyDFXNCSFMRGUHLZ-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.88
Rot. Bonds6

About 3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane

3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane (PubChem CID 106458861) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane
PubChem CID106458861
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane
SMILESCCCOCCN1CCCNC(C)(CC)C1
InChIInChI=1S/C13H28N2O/c1-4-10-16-11-9-15-8-6-7-14-13(3,5-2)12-15/h14H,4-12H2,1-3H3
InChIKeyDFXNCSFMRGUHLZ-UHFFFAOYSA-N
XLogP1.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64870534
3-ethyl-3-methyl-1-(2-propoxyethyl)piperazine
CID 106458469
3-ethyl-1-[3-(2-methoxyethoxy)propyl]-3-methyl-1,4-diazepane
CID 103414496
1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane
CID 64870671
1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64871131
1-(3-ethoxypropyl)-3-ethyl-3-methylpiperazine
CID 64925802
9-(2-propoxyethyl)-6,9-diazaspiro[4.5]decane
CID 106458471
3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane
CID 64869553
3-ethyl-1-(3-methoxy-2-methylpropyl)-3-methyl-1,4-diazepane
CID 64948758
3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516842
1-(2,3-dimethoxypropyl)-3-ethyl-3-methyl-1,4-diazepane
CID 114102110
3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458890

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane (CID 106458861) is 3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane is CCCOCCN1CCCNC(C)(CC)C1.
What is the InChIKey of 3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane?
The InChIKey is DFXNCSFMRGUHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-4-10-16-11-9-15-8-6-7-14-13(3,5-2)12-15/h14H,4-12H2,1-3H3.
What are the key properties of 3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane?
3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane has a molecular weight of 228.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane is sourced from PubChem (CID 106458861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).