2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C18H20N4O2 — CID 3366808

IUPAC2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)C2(C#N)C(c3cccc(C)c3)C12C#N
InChIInChI=1S/C18H20N4O2/c1-4-23-18(24-5-2)17(11-20)14(13-8-6-7-12(3)9-13)16(17,10-19)15(21)22-18/h6-9,14H,4-5H2,1-3H3,(H2,21,22)
InChIKeyPZQOZGDLZLQNMT-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.21
Rot. Bonds5

About 2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3366808) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3366808
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)C2(C#N)C(c3cccc(C)c3)C12C#N
InChIInChI=1S/C18H20N4O2/c1-4-23-18(24-5-2)17(11-20)14(13-8-6-7-12(3)9-13)16(17,10-19)15(21)22-18/h6-9,14H,4-5H2,1-3H3,(H2,21,22)
InChIKeyPZQOZGDLZLQNMT-UHFFFAOYSA-N
XLogP2.21
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3366808) is 2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)N=C(N)C2(C#N)C(c3cccc(C)c3)C12C#N.
What is the InChIKey of 2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is PZQOZGDLZLQNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-4-23-18(24-5-2)17(11-20)14(13-8-6-7-12(3)9-13)16(17,10-19)15(21)22-18/h6-9,14H,4-5H2,1-3H3,(H2,21,22).
What are the key properties of 2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3366808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).