2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C23H31N5O2 — CID 3371466

About 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3371466) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• PubChem CID: 3371466
• Molecular Formula: C23H31N5O2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.25
• IUPAC Name: 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• SMILES: CCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3ccc(N(C)C)cc3)C12C#N
• InChI: InChI=1S/C23H31N5O2/c1-5-7-13-29-23(30-14-8-6-2)22(16-25)19(21(22,15-24)20(26)27-23)17-9-11-18(12-10-17)28(3)4/h9-12,19H,5-8,13-14H2,1-4H3,(H2,26,27)
• InChIKey: JZAGCFUZACSXHF-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 107.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The IUPAC name of 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3371466) is 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

What is the SMILES notation for 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The canonical SMILES for 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3ccc(N(C)C)cc3)C12C#N.

What is the InChIKey of 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The InChIKey is JZAGCFUZACSXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-5-7-13-29-23(30-14-8-6-2)22(16-25)19(21(22,15-24)20(26)27-23)17-9-11-18(12-10-17)28(3)4/h9-12,19H,5-8,13-14H2,1-4H3,(H2,26,27).

What are the key properties of 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 409.53 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3371466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).