2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile

C25H37N3O — CID 123962507

About 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile

2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile (PubChem CID 123962507) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile.

Molecular Properties

• Compound Name: 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile
• PubChem CID: 123962507
• Molecular Formula: C25H37N3O
• Molecular Weight: 395.59 g/mol
• Exact Mass: 395.29
• IUPAC Name: 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile
• SMILES: C=CC(=C)N(C(C)=CC(C#N)=CC(=C)C)C(CN1CC(C)OC(C)C1)=C(C)CC
• InChI: InChI=1S/C25H37N3O/c1-10-19(5)25(17-27-15-22(8)29-23(9)16-27)28(20(6)11-2)21(7)13-24(14-26)12-18(3)4/h11-13,22-23H,2-3,6,10,15-17H2,1,4-5,7-9H3
• InChIKey: LNLFZMDXVBDKKN-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 39.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.59
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile?

The IUPAC name of 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile (CID 123962507) is 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile.

What is the SMILES notation for 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile?

The canonical SMILES for 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile is C=CC(=C)N(C(C)=CC(C#N)=CC(=C)C)C(CN1CC(C)OC(C)C1)=C(C)CC.

What is the InChIKey of 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile?

The InChIKey is LNLFZMDXVBDKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O/c1-10-19(5)25(17-27-15-22(8)29-23(9)16-27)28(20(6)11-2)21(7)13-24(14-26)12-18(3)4/h11-13,22-23H,2-3,6,10,15-17H2,1,4-5,7-9H3.

What are the key properties of 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile?

2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile has a molecular weight of 395.59 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[buta-1,3-dien-2-yl-[1-(2,6-dimethylmorpholin-4-yl)-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-4-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 123962507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).