1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

C16H28N4O6 — CID 59141679

IUPAC1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCN1C(=O)N(COC/C=C/COC)C2C1N(COC)C(=O)N2COC
InChIInChI=1S/C16H28N4O6/c1-5-17-13-14(19(11-25-4)16(22)18(13)10-24-3)20(15(17)21)12-26-9-7-6-8-23-2/h6-7,13-14H,5,8-12H2,1-4H3/b7-6+
InChIKeyPWYDNFRGUPMVAT-VOTSOKGWSA-N
MW372.42 g/mol
LogP0.52
Rot. Bonds11

About 1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 59141679) has the molecular formula C16H28N4O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID59141679
Molecular FormulaC16H28N4O6
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC Name1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCN1C(=O)N(COC/C=C/COC)C2C1N(COC)C(=O)N2COC
InChIInChI=1S/C16H28N4O6/c1-5-17-13-14(19(11-25-4)16(22)18(13)10-24-3)20(15(17)21)12-26-9-7-6-8-23-2/h6-7,13-14H,5,8-12H2,1-4H3/b7-6+
InChIKeyPWYDNFRGUPMVAT-VOTSOKGWSA-N
XLogP0.52
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 59141679) is 1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is CCN1C(=O)N(COC/C=C/COC)C2C1N(COC)C(=O)N2COC.
What is the InChIKey of 1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is PWYDNFRGUPMVAT-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H28N4O6/c1-5-17-13-14(19(11-25-4)16(22)18(13)10-24-3)20(15(17)21)12-26-9-7-6-8-23-2/h6-7,13-14H,5,8-12H2,1-4H3/b7-6+.
What are the key properties of 1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 372.42 g/mol, XLogP of 0.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 59141679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).