1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one

C12H24N2O2 — CID 117016400

IUPAC1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one
SMILESCOCCCN1CCCCNC(C)(C)C1=O
InChIInChI=1S/C12H24N2O2/c1-12(2)11(15)14(9-6-10-16-3)8-5-4-7-13-12/h13H,4-10H2,1-3H3
InChIKeyOVDHPLVJZSOJIF-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.01
Rot. Bonds4

About 1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one

1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one (PubChem CID 117016400) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one
PubChem CID117016400
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one
SMILESCOCCCN1CCCCNC(C)(C)C1=O
InChIInChI=1S/C12H24N2O2/c1-12(2)11(15)14(9-6-10-16-3)8-5-4-7-13-12/h13H,4-10H2,1-3H3
InChIKeyOVDHPLVJZSOJIF-UHFFFAOYSA-N
XLogP1.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.01
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-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one?
The IUPAC name of 1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one (CID 117016400) is 1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one.
What is the SMILES notation for 1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one?
The canonical SMILES for 1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one is COCCCN1CCCCNC(C)(C)C1=O.
What is the InChIKey of 1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one?
The InChIKey is OVDHPLVJZSOJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-12(2)11(15)14(9-6-10-16-3)8-5-4-7-13-12/h13H,4-10H2,1-3H3.
What are the key properties of 1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one?
1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one has a molecular weight of 228.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one is sourced from PubChem (CID 117016400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).