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

C25H28ClN3O2 — CID 12793394

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

(Z)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride (PubChem CID 12793394) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is (Z)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride.

Molecular Properties

• Compound Name: (Z)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride
• PubChem CID: 12793394
• Molecular Formula: C25H28ClN3O2
• Molecular Weight: 437.97 g/mol
• Exact Mass: 437.19
• IUPAC Name: (Z)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride
• SMILES: Cl.N#C/C(=C\c1ccccc1OCCCN1CCCCCC1)c1noc2ccccc12
• InChI: InChI=1S/C25H27N3O2.ClH/c26-19-21(25-22-11-4-6-13-24(22)30-27-25)18-20-10-3-5-12-23(20)29-17-9-16-28-14-7-1-2-8-15-28;/h3-6,10-13,18H,1-2,7-9,14-17H2;1H/b21-18+
• InChIKey: LGYKIMCENGIWBQ-GOSREXKOSA-N
• XLogP: 5.96
• TPSA: 62.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.97
LogP ≤ 5	5.96
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)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride?

The IUPAC name of (Z)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride (CID 12793394) is (Z)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride.

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

The canonical SMILES for (Z)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride is Cl.N#C/C(=C\c1ccccc1OCCCN1CCCCCC1)c1noc2ccccc12.

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

The InChIKey is LGYKIMCENGIWBQ-GOSREXKOSA-N. The full InChI is InChI=1S/C25H27N3O2.ClH/c26-19-21(25-22-11-4-6-13-24(22)30-27-25)18-20-10-3-5-12-23(20)29-17-9-16-28-14-7-1-2-8-15-28;/h3-6,10-13,18H,1-2,7-9,14-17H2;1H/b21-18+;.

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

(Z)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride has a molecular weight of 437.97 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).