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

C14H30N2O — CID 64870534

IUPAC1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCCCOCCN1CCCNC(C)(CC)C1
InChIInChI=1S/C14H30N2O/c1-4-6-11-17-12-10-16-9-7-8-15-14(3,5-2)13-16/h15H,4-13H2,1-3H3
InChIKeyVHHWXNIISKPHSV-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.27
Rot. Bonds7

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

1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 64870534) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane
PubChem CID64870534
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCCCOCCN1CCCNC(C)(CC)C1
InChIInChI=1S/C14H30N2O/c1-4-6-11-17-12-10-16-9-7-8-15-14(3,5-2)13-16/h15H,4-13H2,1-3H3
InChIKeyVHHWXNIISKPHSV-UHFFFAOYSA-N
XLogP2.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.27
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

3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458861
1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane
CID 64870671
3-ethyl-1-[3-(2-methoxyethoxy)propyl]-3-methyl-1,4-diazepane
CID 103414496
3-ethyl-3-methyl-1-(2-propoxyethyl)piperazine
CID 106458469
1-(3-ethoxypropyl)-3-ethyl-3-methylpiperazine
CID 64925802
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,4-diazepane
CID 104560345
1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64871131
1-(2-butoxyethyl)-3,3-difluoropiperidine
CID 154627823
3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516842
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
1-(2,3-dimethoxypropyl)-3-ethyl-3-methyl-1,4-diazepane
CID 114102110

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane (CID 64870534) is 1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane is CCCCOCCN1CCCNC(C)(CC)C1.
What is the InChIKey of 1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is VHHWXNIISKPHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-4-6-11-17-12-10-16-9-7-8-15-14(3,5-2)13-16/h15H,4-13H2,1-3H3.
What are the key properties of 1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane?
1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 242.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64870534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).