3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one

C25H34N4O — CID 68744571

IUPAC3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCN(C)CCNc1ccc(C=CC(=O)c2ccccc2CN2CCN(C)CC2)cc1
InChIInChI=1S/C25H34N4O/c1-27(2)15-14-26-23-11-8-21(9-12-23)10-13-25(30)24-7-5-4-6-22(24)20-29-18-16-28(3)17-19-29/h4-13,26H,14-20H2,1-3H3
InChIKeyJIFMYDDCTGSEAT-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.30
Rot. Bonds9

About 3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one

3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 68744571) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
PubChem CID68744571
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCN(C)CCNc1ccc(C=CC(=O)c2ccccc2CN2CCN(C)CC2)cc1
InChIInChI=1S/C25H34N4O/c1-27(2)15-14-26-23-11-8-21(9-12-23)10-13-25(30)24-7-5-4-6-22(24)20-29-18-16-28(3)17-19-29/h4-13,26H,14-20H2,1-3H3
InChIKeyJIFMYDDCTGSEAT-UHFFFAOYSA-N
XLogP3.30
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
CID 44819902
(E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one
CID 68744416
(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one
CID 11223603
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
(E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
CID 11443516
3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68745932
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 87559291
sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 68744707
2-(methylamino)-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 117408476
N-[2-(dimethylamino)ethyl]-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113105789

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of 3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one (CID 68744571) is 3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one is CN(C)CCNc1ccc(C=CC(=O)c2ccccc2CN2CCN(C)CC2)cc1.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
The InChIKey is JIFMYDDCTGSEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O/c1-27(2)15-14-26-23-11-8-21(9-12-23)10-13-25(30)24-7-5-4-6-22(24)20-29-18-16-28(3)17-19-29/h4-13,26H,14-20H2,1-3H3.
What are the key properties of 3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 406.57 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).