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

C22H24Cl2N2O3 — CID 155515491

IUPAC(E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride
SMILESCN1CCN(C(=O)COc2ccc(C(=O)/C=C/c3ccccc3Cl)cc2)CC1.Cl
InChIInChI=1S/C22H23ClN2O3.ClH/c1-24-12-14-25(15-13-24)22(27)16-28-19-9-6-18(7-10-19)21(26)11-8-17-4-2-3-5-20(17)23;/h2-11H,12-16H2,1H3;1H/b11-8+;
InChIKeyGNPGWFTXGXHBPW-YGCVIUNWSA-N
MW435.35 g/mol
LogP3.81
Rot. Bonds6

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

(E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride (PubChem CID 155515491) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride
PubChem CID155515491
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride
SMILESCN1CCN(C(=O)COc2ccc(C(=O)/C=C/c3ccccc3Cl)cc2)CC1.Cl
InChIInChI=1S/C22H23ClN2O3.ClH/c1-24-12-14-25(15-13-24)22(27)16-28-19-9-6-18(7-10-19)21(26)11-8-17-4-2-3-5-20(17)23;/h2-11H,12-16H2,1H3;1H/b11-8+;
InChIKeyGNPGWFTXGXHBPW-YGCVIUNWSA-N
XLogP3.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride (CID 155515491) is (E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride is CN1CCN(C(=O)COc2ccc(C(=O)/C=C/c3ccccc3Cl)cc2)CC1.Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride?
The InChIKey is GNPGWFTXGXHBPW-YGCVIUNWSA-N. The full InChI is InChI=1S/C22H23ClN2O3.ClH/c1-24-12-14-25(15-13-24)22(27)16-28-19-9-6-18(7-10-19)21(26)11-8-17-4-2-3-5-20(17)23;/h2-11H,12-16H2,1H3;1H/b11-8+;.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride?
(E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride has a molecular weight of 435.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 155515491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).