1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C18H28N4O5 — CID 87252566

IUPAC1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOC(OC)OC(C)N.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C6H15NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4-9-6(8-3)10-5(2)7/h7H,1-6H2;5-6H,4,7H2,1-3H3
InChIKeyTUVVRZOQCDVOBY-UHFFFAOYSA-N
MW380.45 g/mol
LogP-0.55
Rot. Bonds8

About 1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87252566) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87252566
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOC(OC)OC(C)N.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C6H15NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4-9-6(8-3)10-5(2)7/h7H,1-6H2;5-6H,4,7H2,1-3H3
InChIKeyTUVVRZOQCDVOBY-UHFFFAOYSA-N
XLogP-0.55
TPSA96.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87252566) is 1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CCOC(OC)OC(C)N.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is TUVVRZOQCDVOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C6H15NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4-9-6(8-3)10-5(2)7/h7H,1-6H2;5-6H,4,7H2,1-3H3.
What are the key properties of 1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 380.45 g/mol, XLogP of -0.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87252566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).