(5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine

C13H18N4O — CID 91120605

IUPAC(5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine
SMILESCOC1=C(C)C/N=C(/N)C/C=C\1n1cnc(C)c1
InChIInChI=1S/C13H18N4O/c1-9-6-15-12(14)5-4-11(13(9)18-3)17-7-10(2)16-8-17/h4,7-8H,5-6H2,1-3H3,(H2,14,15)/b11-4+,13-9?
InChIKeyIBMDENYBPUVWQD-TUYIFCSJSA-N
MW246.31 g/mol
LogP1.71
Rot. Bonds2

About (5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine

(5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine (PubChem CID 91120605) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine.

Molecular Properties

Compound Name(5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine
PubChem CID91120605
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine
SMILESCOC1=C(C)C/N=C(/N)C/C=C\1n1cnc(C)c1
InChIInChI=1S/C13H18N4O/c1-9-6-15-12(14)5-4-11(13(9)18-3)17-7-10(2)16-8-17/h4,7-8H,5-6H2,1-3H3,(H2,14,15)/b11-4+,13-9?
InChIKeyIBMDENYBPUVWQD-TUYIFCSJSA-N
XLogP1.71
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine?
The IUPAC name of (5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine (CID 91120605) is (5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine.
What is the SMILES notation for (5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine?
The canonical SMILES for (5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine is COC1=C(C)C/N=C(/N)C/C=C\1n1cnc(C)c1.
What is the InChIKey of (5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine?
The InChIKey is IBMDENYBPUVWQD-TUYIFCSJSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-6-15-12(14)5-4-11(13(9)18-3)17-7-10(2)16-8-17/h4,7-8H,5-6H2,1-3H3,(H2,14,15)/b11-4+,13-9?.
What are the key properties of (5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine?
(5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine has a molecular weight of 246.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine is sourced from PubChem (CID 91120605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).