3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C24H26N4O — CID 3528704

About 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3528704) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 3528704
• Molecular Formula: C24H26N4O
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.21
• IUPAC Name: 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: C=CCOc1cc(N(CC)CC)ccc1C=C(C#N)c1nc2ccc(C)cc2[nH]1
• InChI: InChI=1S/C24H26N4O/c1-5-12-29-23-15-20(28(6-2)7-3)10-9-18(23)14-19(16-25)24-26-21-11-8-17(4)13-22(21)27-24/h5,8-11,13-15H,1,6-7,12H2,2-4H3,(H,26,27)
• InChIKey: SLDNFBISDMPDDK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 3528704) is 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is C=CCOc1cc(N(CC)CC)ccc1C=C(C#N)c1nc2ccc(C)cc2[nH]1.

What is the InChIKey of 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is SLDNFBISDMPDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-5-12-29-23-15-20(28(6-2)7-3)10-9-18(23)14-19(16-25)24-26-21-11-8-17(4)13-22(21)27-24/h5,8-11,13-15H,1,6-7,12H2,2-4H3,(H,26,27).

What are the key properties of 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 386.50 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3528704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).