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

C21H22ClN3O2 — CID 12793390

IUPAC(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride
SMILESCN(C)CCCOc1ccccc1/C=C(\C#N)c1noc2ccccc12.Cl
InChIInChI=1S/C21H21N3O2.ClH/c1-24(2)12-7-13-25-19-10-5-3-8-16(19)14-17(15-22)21-18-9-4-6-11-20(18)26-23-21;/h3-6,8-11,14H,7,12-13H2,1-2H3;1H/b17-14+;
InChIKeyXJAXEBMPLXFNNS-KLSJZZFUSA-N
MW383.88 g/mol
LogP4.64
Rot. Bonds7

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

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 12793390) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride
PubChem CID12793390
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride
SMILESCN(C)CCCOc1ccccc1/C=C(\C#N)c1noc2ccccc12.Cl
InChIInChI=1S/C21H21N3O2.ClH/c1-24(2)12-7-13-25-19-10-5-3-8-16(19)14-17(15-22)21-18-9-4-6-11-20(18)26-23-21;/h3-6,8-11,14H,7,12-13H2,1-2H3;1H/b17-14+;
InChIKeyXJAXEBMPLXFNNS-KLSJZZFUSA-N
XLogP4.64
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile
CID 12793478
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-(4-morpholin-4-ylbutoxy)phenyl]prop-2-enenitrile
CID 12793397
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride
CID 73348093
(Z)-2-(5-hydroxy-1,2-benzoxazol-3-yl)-3-[2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enenitrile
CID 12793471
4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride
CID 158605000
2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride
CID 5351338
(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806
(E)-3-[2-(naphthalen-1-ylmethoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126370031
2-[1,2-benzoxazole-3-carbonyl(methyl)amino]ethyl methanesulfonate
CID 10402407
2-[5-(dimethylamino)pentoxy]benzaldehyde
CID 21404637
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
CID 63695573
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride (CID 12793390) is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride is CN(C)CCCOc1ccccc1/C=C(\C#N)c1noc2ccccc12.Cl.
What is the InChIKey of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is XJAXEBMPLXFNNS-KLSJZZFUSA-N. The full InChI is InChI=1S/C21H21N3O2.ClH/c1-24(2)12-7-13-25-19-10-5-3-8-16(19)14-17(15-22)21-18-9-4-6-11-20(18)26-23-21;/h3-6,8-11,14H,7,12-13H2,1-2H3;1H/b17-14+;.
What are the key properties of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride?
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 383.88 g/mol, XLogP of 4.64, 7 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-[3-(dimethylamino)propoxy]phenyl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 12793390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).