(Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride

C22H22ClN3O3 — CID 12793406

IUPAC(Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C\c1cccc(OCCN2CCOCC2)c1)c1noc2ccccc12
InChIInChI=1S/C22H21N3O3.ClH/c23-16-18(22-20-6-1-2-7-21(20)28-24-22)14-17-4-3-5-19(15-17)27-13-10-25-8-11-26-12-9-25;/h1-7,14-15H,8-13H2;1H/b18-14+;
InChIKeyGVRJGPQXSBJGFM-LSJACRKWSA-N
MW411.89 g/mol
LogP4.02
Rot. Bonds6

About (Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride

(Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793406) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
PubChem CID12793406
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C\c1cccc(OCCN2CCOCC2)c1)c1noc2ccccc12
InChIInChI=1S/C22H21N3O3.ClH/c23-16-18(22-20-6-1-2-7-21(20)28-24-22)14-17-4-3-5-19(15-17)27-13-10-25-8-11-26-12-9-25;/h1-7,14-15H,8-13H2;1H/b18-14+;
InChIKeyGVRJGPQXSBJGFM-LSJACRKWSA-N
XLogP4.02
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Iloperidone
CID 71360
3-(2-(1-Benzylpiperidin-4-yl)ethyl)-7-methoxybenzo[d]isoxazole
CID 10247326
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
CID 12793375
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
CID 12793377
(Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide
CID 12793381
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride
CID 12793390
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride
CID 12793392
(Z)-3-[2-[3-(azepan-1-yl)propoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrochloride
CID 12793394
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enenitrile;hydrochloride
CID 12793396
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride
CID 12793398
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
CID 12793424
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-[2-(diethylamino)ethoxy]phenyl]prop-2-enenitrile;hydrochloride
CID 12793426

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride (CID 12793406) is (Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride is Cl.N#C/C(=C\c1cccc(OCCN2CCOCC2)c1)c1noc2ccccc12.
What is the InChIKey of (Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is GVRJGPQXSBJGFM-LSJACRKWSA-N. The full InChI is InChI=1S/C22H21N3O3.ClH/c23-16-18(22-20-6-1-2-7-21(20)28-24-22)14-17-4-3-5-19(15-17)27-13-10-25-8-11-26-12-9-25;/h1-7,14-15H,8-13H2;1H/b18-14+;.
What are the key properties of (Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride?
(Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 411.89 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,2-benzoxazol-3-yl)-3-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).