(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride

C21H21Cl2N3O2 — CID 12793434

About (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride

(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793434) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

• Compound Name: (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride
• PubChem CID: 12793434
• Molecular Formula: C21H21Cl2N3O2
• Molecular Weight: 418.32 g/mol
• Exact Mass: 417.10
• IUPAC Name: (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride
• SMILES: CN(C)CCCOc1ccccc1/C=C(\C#N)c1noc2ccc(Cl)cc12.Cl
• InChI: InChI=1S/C21H20ClN3O2.ClH/c1-25(2)10-5-11-26-19-7-4-3-6-15(19)12-16(14-23)21-18-13-17(22)8-9-20(18)27-24-21;/h3-4,6-9,12-13H,5,10-11H2,1-2H3;1H/b16-12+
• InChIKey: UUJHLQLLVMSXPR-CLNHMMGSSA-N
• XLogP: 5.30
• TPSA: 62.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.32
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?

The IUPAC name of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride (CID 12793434) is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride.

What is the SMILES notation for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?

The canonical SMILES for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride is CN(C)CCCOc1ccccc1/C=C(\C#N)c1noc2ccc(Cl)cc12.Cl.

What is the InChIKey of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?

The InChIKey is UUJHLQLLVMSXPR-CLNHMMGSSA-N. The full InChI is InChI=1S/C21H20ClN3O2.ClH/c1-25(2)10-5-11-26-19-7-4-3-6-15(19)12-16(14-23)21-18-13-17(22)8-9-20(18)27-24-21;/h3-4,6-9,12-13H,5,10-11H2,1-2H3;1H/b16-12+;.

What are the key properties of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?

(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 418.32 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).