(E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

C19H20Cl2N3O+ — CID 9226481

IUPAC(E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C19H19Cl2N3O/c20-17-2-1-3-18(21)16(17)4-5-19(25)24-12-10-23(11-13-24)14-15-6-8-22-9-7-15/h1-9H,10-14H2/p+1/b5-4+
InChIKeyCOOXSGAGNLENRG-SNAWJCMRSA-O
MW377.30 g/mol
LogP2.33
Rot. Bonds4

About (E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

(E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (PubChem CID 9226481) has the molecular formula C19H20Cl2N3O+ and a molecular weight of 377.30 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
PubChem CID9226481
Molecular FormulaC19H20Cl2N3O+
Molecular Weight377.30 g/mol
Exact Mass376.10
IUPAC Name(E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C19H19Cl2N3O/c20-17-2-1-3-18(21)16(17)4-5-19(25)24-12-10-23(11-13-24)14-15-6-8-22-9-7-15/h1-9H,10-14H2/p+1/b5-4+
InChIKeyCOOXSGAGNLENRG-SNAWJCMRSA-O
XLogP2.33
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226079
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226605
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226385
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 55678963
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180615
3-(2-chloro-6-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3638311

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (CID 9226481) is (E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is O=C(/C=C/c1c(Cl)cccc1Cl)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The InChIKey is COOXSGAGNLENRG-SNAWJCMRSA-O. The full InChI is InChI=1S/C19H19Cl2N3O/c20-17-2-1-3-18(21)16(17)4-5-19(25)24-12-10-23(11-13-24)14-15-6-8-22-9-7-15/h1-9H,10-14H2/p+1/b5-4+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
(E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one has a molecular weight of 377.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9226481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).