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

C22H24ClN3O2 — CID 12793375

IUPAC(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
SMILESCCN(CC)CCOc1ccccc1/C=C(\C#N)c1noc2ccccc12.Cl
InChIInChI=1S/C22H23N3O2.ClH/c1-3-25(4-2)13-14-26-20-11-7-5-9-17(20)15-18(16-23)22-19-10-6-8-12-21(19)27-24-22;/h5-12,15H,3-4,13-14H2,1-2H3;1H/b18-15+;
InChIKeyCEFWCUVRPWYLJT-FLNCGGNMSA-N
MW397.91 g/mol
LogP5.03
Rot. Bonds8

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

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793375) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
PubChem CID12793375
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
SMILESCCN(CC)CCOc1ccccc1/C=C(\C#N)c1noc2ccccc12.Cl
InChIInChI=1S/C22H23N3O2.ClH/c1-3-25(4-2)13-14-26-20-11-7-5-9-17(20)15-18(16-23)22-19-10-6-8-12-21(19)27-24-22;/h5-12,15H,3-4,13-14H2,1-2H3;1H/b18-15+;
InChIKeyCEFWCUVRPWYLJT-FLNCGGNMSA-N
XLogP5.03
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.91
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride (CID 12793375) is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride is CCN(CC)CCOc1ccccc1/C=C(\C#N)c1noc2ccccc12.Cl.
What is the InChIKey of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is CEFWCUVRPWYLJT-FLNCGGNMSA-N. The full InChI is InChI=1S/C22H23N3O2.ClH/c1-3-25(4-2)13-14-26-20-11-7-5-9-17(20)15-18(16-23)22-19-10-6-8-12-21(19)27-24-22;/h5-12,15H,3-4,13-14H2,1-2H3;1H/b18-15+;.
What are the key properties of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride?
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).