(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one

C26H34N4O3 — CID 10478937

IUPAC(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one
SMILESCOCC(=O)N1CCN(c2cccc(/C=C/C(=O)c3ccc(NCCN(C)C)cc3)c2)CC1
InChIInChI=1S/C26H34N4O3/c1-28(2)14-13-27-23-10-8-22(9-11-23)25(31)12-7-21-5-4-6-24(19-21)29-15-17-30(18-16-29)26(32)20-33-3/h4-12,19,27H,13-18,20H2,1-3H3/b12-7+
InChIKeyJBVCVOFHTRLWJN-KPKJPENVSA-N
MW450.58 g/mol
LogP2.85
Rot. Bonds10

About (E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one

(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one (PubChem CID 10478937) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one
PubChem CID10478937
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one
SMILESCOCC(=O)N1CCN(c2cccc(/C=C/C(=O)c3ccc(NCCN(C)C)cc3)c2)CC1
InChIInChI=1S/C26H34N4O3/c1-28(2)14-13-27-23-10-8-22(9-11-23)25(31)12-7-21-5-4-6-24(19-21)29-15-17-30(18-16-29)26(32)20-33-3/h4-12,19,27H,13-18,20H2,1-3H3/b12-7+
InChIKeyJBVCVOFHTRLWJN-KPKJPENVSA-N
XLogP2.85
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one
CID 11223603
3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 68745866
(E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
CID 11443516
(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
CID 5466905
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 87559291
(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
CID 50915181
methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17407026
4-(3-acetamidophenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105854
N-[2-(dimethylamino)ethyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108943819
2-(4-acetylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2450811
N-hydroxy-3-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74428828
N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8681550

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one (CID 10478937) is (E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one is COCC(=O)N1CCN(c2cccc(/C=C/C(=O)c3ccc(NCCN(C)C)cc3)c2)CC1.
What is the InChIKey of (E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one?
The InChIKey is JBVCVOFHTRLWJN-KPKJPENVSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-28(2)14-13-27-23-10-8-22(9-11-23)25(31)12-7-21-5-4-6-24(19-21)29-15-17-30(18-16-29)26(32)20-33-3/h4-12,19,27H,13-18,20H2,1-3H3/b12-7+.
What are the key properties of (E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one?
(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one has a molecular weight of 450.58 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 10478937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).