(5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one

C16H16N6O3 — CID 46872118

IUPAC(5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=N/c2nc(Cc3ccc4c(c3)OCO4)cn2C)N=C1N
InChIInChI=1S/C16H16N6O3/c1-21-7-10(5-9-3-4-11-12(6-9)25-8-24-11)18-16(21)20-13-14(23)22(2)15(17)19-13/h3-4,6-7H,5,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyGQZYLXOSDIRFRS-UHFFFAOYSA-N
MW340.34 g/mol
LogP0.56
Rot. Bonds3

About (5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one

(5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one (PubChem CID 46872118) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is (5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one
PubChem CID46872118
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name(5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=N/c2nc(Cc3ccc4c(c3)OCO4)cn2C)N=C1N
InChIInChI=1S/C16H16N6O3/c1-21-7-10(5-9-3-4-11-12(6-9)25-8-24-11)18-16(21)20-13-14(23)22(2)15(17)19-13/h3-4,6-7H,5,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyGQZYLXOSDIRFRS-UHFFFAOYSA-N
XLogP0.56
TPSA107.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one (CID 46872118) is (5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one is CN1C(=O)/C(=N/c2nc(Cc3ccc4c(c3)OCO4)cn2C)N=C1N.
What is the InChIKey of (5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one?
The InChIKey is GQZYLXOSDIRFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-21-7-10(5-9-3-4-11-12(6-9)25-8-24-11)18-16(21)20-13-14(23)22(2)15(17)19-13/h3-4,6-7H,5,8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of (5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one?
(5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one has a molecular weight of 340.34 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-3-methylimidazol-4-one is sourced from PubChem (CID 46872118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).