1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one

C12H24N2O2 — CID 70838962

IUPAC1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one
SMILESCCOCCC(C)C(=O)N1CCCNCC1
InChIInChI=1S/C12H24N2O2/c1-3-16-10-5-11(2)12(15)14-8-4-6-13-7-9-14/h11,13H,3-10H2,1-2H3
InChIKeySEQXBUBIGJCRHE-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.87
Rot. Bonds5

About 1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one

1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one (PubChem CID 70838962) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one
PubChem CID70838962
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one
SMILESCCOCCC(C)C(=O)N1CCCNCC1
InChIInChI=1S/C12H24N2O2/c1-3-16-10-5-11(2)12(15)14-8-4-6-13-7-9-14/h11,13H,3-10H2,1-2H3
InChIKeySEQXBUBIGJCRHE-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one (CID 70838962) is 1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one is CCOCCC(C)C(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one?
The InChIKey is SEQXBUBIGJCRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-16-10-5-11(2)12(15)14-8-4-6-13-7-9-14/h11,13H,3-10H2,1-2H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one?
1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one has a molecular weight of 228.34 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-4-ethoxy-2-methylbutan-1-one is sourced from PubChem (CID 70838962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).