(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride

C22H25ClN2O3 — CID 155554404

IUPAC(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride
SMILESCN1CCN(C(=O)COc2ccc(C(=O)/C=C/c3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-23-13-15-24(16-14-23)22(26)17-27-20-10-8-19(9-11-20)21(25)12-7-18-5-3-2-4-6-18;/h2-12H,13-17H2,1H3;1H/b12-7+;
InChIKeyCWMOIKADURQZAS-RRAJOLSVSA-N
MW400.91 g/mol
LogP3.16
Rot. Bonds6

About (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride

(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride (PubChem CID 155554404) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride
PubChem CID155554404
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride
SMILESCN1CCN(C(=O)COc2ccc(C(=O)/C=C/c3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-23-13-15-24(16-14-23)22(26)17-27-20-10-8-19(9-11-20)21(25)12-7-18-5-3-2-4-6-18;/h2-12H,13-17H2,1H3;1H/b12-7+;
InChIKeyCWMOIKADURQZAS-RRAJOLSVSA-N
XLogP3.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
CID 5466905
(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155527529
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 7945649
(E)-3-(4-ethylphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814820
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879
(E)-N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-3-phenylprop-2-enamide
CID 108566451
2-[4-(methylamino)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 54909269
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride (CID 155554404) is (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride is CN1CCN(C(=O)COc2ccc(C(=O)/C=C/c3ccccc3)cc2)CC1.Cl.
What is the InChIKey of (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride?
The InChIKey is CWMOIKADURQZAS-RRAJOLSVSA-N. The full InChI is InChI=1S/C22H24N2O3.ClH/c1-23-13-15-24(16-14-23)22(26)17-27-20-10-8-19(9-11-20)21(25)12-7-18-5-3-2-4-6-18;/h2-12H,13-17H2,1H3;1H/b12-7+;.
What are the key properties of (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride?
(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride is sourced from PubChem (CID 155554404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).