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

C24H26ClN3O3 — CID 12793398

IUPAC(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C\c1ccccc1OCCCCN1CCOCC1)c1noc2ccccc12
InChIInChI=1S/C24H25N3O3.ClH/c25-18-20(24-21-8-2-4-10-23(21)30-26-24)17-19-7-1-3-9-22(19)29-14-6-5-11-27-12-15-28-16-13-27;/h1-4,7-10,17H,5-6,11-16H2;1H/b20-17+;
InChIKeyWCSQTGDMZJIGEG-SJEOTZHBSA-N
MW439.94 g/mol
LogP4.80
Rot. Bonds8

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

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793398) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride
PubChem CID12793398
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C\c1ccccc1OCCCCN1CCOCC1)c1noc2ccccc12
InChIInChI=1S/C24H25N3O3.ClH/c25-18-20(24-21-8-2-4-10-23(21)30-26-24)17-19-7-1-3-9-22(19)29-14-6-5-11-27-12-15-28-16-13-27;/h1-4,7-10,17H,5-6,11-16H2;1H/b20-17+;
InChIKeyWCSQTGDMZJIGEG-SJEOTZHBSA-N
XLogP4.80
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-(1-benzylpiperidin-4-yl)vinyl)benzo[d]isoxazole
CID 9901561
(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-[3-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
CID 12793406
(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
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile;hydrochloride
CID 12793428

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride (CID 12793398) is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride is Cl.N#C/C(=C\c1ccccc1OCCCCN1CCOCC1)c1noc2ccccc12.
What is the InChIKey of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is WCSQTGDMZJIGEG-SJEOTZHBSA-N. The full InChI is InChI=1S/C24H25N3O3.ClH/c25-18-20(24-21-8-2-4-10-23(21)30-26-24)17-19-7-1-3-9-22(19)29-14-6-5-11-27-12-15-28-16-13-27;/h1-4,7-10,17H,5-6,11-16H2;1H/b20-17+;.
What are the key properties of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride?
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 439.94 g/mol, XLogP of 4.80, 8 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-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).