(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride

C24H28Cl2N2O3 — CID 44819902

IUPAC(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
SMILESCN1CCN(Cc2ccccc2C(=O)/C=C/c2ccc(/C=C/C(=O)O)cc2)CC1.Cl.Cl
InChIInChI=1S/C24H26N2O3.2ClH/c1-25-14-16-26(17-15-25)18-21-4-2-3-5-22(21)23(27)12-10-19-6-8-20(9-7-19)11-13-24(28)29;;/h2-13H,14-18H2,1H3,(H,28,29);2*1H/b12-10+,13-11+;;
InChIKeyOBGGNHXOYBIOOF-HQVJFGNFSA-N
MW463.41 g/mol
LogP4.27
Rot. Bonds7

About (E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride

(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride (PubChem CID 44819902) has the molecular formula C24H28Cl2N2O3 and a molecular weight of 463.41 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride.

Molecular Properties

Compound Name(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
PubChem CID44819902
Molecular FormulaC24H28Cl2N2O3
Molecular Weight463.41 g/mol
Exact Mass462.15
IUPAC Name(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
SMILESCN1CCN(Cc2ccccc2C(=O)/C=C/c2ccc(/C=C/C(=O)O)cc2)CC1.Cl.Cl
InChIInChI=1S/C24H26N2O3.2ClH/c1-25-14-16-26(17-15-25)18-21-4-2-3-5-22(21)23(27)12-10-19-6-8-20(9-7-19)11-13-24(28)29;;/h2-13H,14-18H2,1H3,(H,28,29);2*1H/b12-10+,13-11+;;
InChIKeyOBGGNHXOYBIOOF-HQVJFGNFSA-N
XLogP4.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-[4-[3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 75077226
3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 68744571
sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
(E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal
CID 173066289
(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid
CID 66967159
2-(methylamino)-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 117408476
(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
CID 170863220
(4-bromophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725476
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918726
(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 44818666
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride?
The IUPAC name of (E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride (CID 44819902) is (E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride.
What is the SMILES notation for (E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride?
The canonical SMILES for (E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride is CN1CCN(Cc2ccccc2C(=O)/C=C/c2ccc(/C=C/C(=O)O)cc2)CC1.Cl.Cl.
What is the InChIKey of (E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride?
The InChIKey is OBGGNHXOYBIOOF-HQVJFGNFSA-N. The full InChI is InChI=1S/C24H26N2O3.2ClH/c1-25-14-16-26(17-15-25)18-21-4-2-3-5-22(21)23(27)12-10-19-6-8-20(9-7-19)11-13-24(28)29;;/h2-13H,14-18H2,1H3,(H,28,29);2*1H/b12-10+,13-11+;;.
What are the key properties of (E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride?
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride has a molecular weight of 463.41 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride is sourced from PubChem (CID 44819902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).