2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile

C23H26N4O — CID 2850763

About 2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile (PubChem CID 2850763) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
• PubChem CID: 2850763
• Molecular Formula: C23H26N4O
• Molecular Weight: 374.49 g/mol
• Exact Mass: 374.21
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
• SMILES: CCN(CC)c1ccc(C=C(C#N)c2nc3ccccc3[nH]2)c(OC(C)C)c1
• InChI: InChI=1S/C23H26N4O/c1-5-27(6-2)19-12-11-17(22(14-19)28-16(3)4)13-18(15-24)23-25-20-9-7-8-10-21(20)26-23/h7-14,16H,5-6H2,1-4H3,(H,25,26)
• InChIKey: OOONRJPGQZXAQI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.49
LogP ≤ 5	5.26
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'}

Frequently Asked Questions

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

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile (CID 2850763) is 2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile is CCN(CC)c1ccc(C=C(C#N)c2nc3ccccc3[nH]2)c(OC(C)C)c1.

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

The InChIKey is OOONRJPGQZXAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-5-27(6-2)19-12-11-17(22(14-19)28-16(3)4)13-18(15-24)23-25-20-9-7-8-10-21(20)26-23/h7-14,16H,5-6H2,1-4H3,(H,25,26).

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

2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile has a molecular weight of 374.49 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 2850763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).