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

C22H22ClN3O2 — CID 12793377

IUPAC(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C\c1ccccc1OCCN1CCCC1)c1noc2ccccc12
InChIInChI=1S/C22H21N3O2.ClH/c23-16-18(22-19-8-2-4-10-21(19)27-24-22)15-17-7-1-3-9-20(17)26-14-13-25-11-5-6-12-25;/h1-4,7-10,15H,5-6,11-14H2;1H/b18-15+;
InChIKeyHDOUYAAJQOUENU-FLNCGGNMSA-N
MW395.89 g/mol
LogP4.79
Rot. Bonds6

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

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793377) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
PubChem CID12793377
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C\c1ccccc1OCCN1CCCC1)c1noc2ccccc12
InChIInChI=1S/C22H21N3O2.ClH/c23-16-18(22-19-8-2-4-10-21(19)27-24-22)15-17-7-1-3-9-20(17)26-14-13-25-11-5-6-12-25;/h1-4,7-10,15H,5-6,11-14H2;1H/b18-15+;
InChIKeyHDOUYAAJQOUENU-FLNCGGNMSA-N
XLogP4.79
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride (CID 12793377) is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride is Cl.N#C/C(=C\c1ccccc1OCCN1CCCC1)c1noc2ccccc12.
What is the InChIKey of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is HDOUYAAJQOUENU-FLNCGGNMSA-N. The full InChI is InChI=1S/C22H21N3O2.ClH/c23-16-18(22-19-8-2-4-10-21(19)27-24-22)15-17-7-1-3-9-20(17)26-14-13-25-11-5-6-12-25;/h1-4,7-10,15H,5-6,11-14H2;1H/b18-15+;.
What are the key properties of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 395.89 g/mol, XLogP of 4.79, 6 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-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).