(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one

C22H26ClN2O3+ — CID 8642956

IUPAC(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)c1OC
InChIInChI=1S/C22H25ClN2O3/c1-27-20-8-4-6-18(22(20)28-2)9-10-21(26)25-13-11-24(12-14-25)16-17-5-3-7-19(23)15-17/h3-10,15H,11-14,16H2,1-2H3/p+1/b10-9+
InChIKeyVHXFKYVGKJRITK-MDZDMXLPSA-O
MW401.91 g/mol
LogP2.30
Rot. Bonds6

About (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 8642956) has the molecular formula C22H26ClN2O3+ and a molecular weight of 401.91 g/mol. Its IUPAC name is (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
PubChem CID8642956
Molecular FormulaC22H26ClN2O3+
Molecular Weight401.91 g/mol
Exact Mass401.16
IUPAC Name(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)c1OC
InChIInChI=1S/C22H25ClN2O3/c1-27-20-8-4-6-18(22(20)28-2)9-10-21(26)25-13-11-24(12-14-25)16-17-5-3-7-19(23)15-17/h3-10,15H,11-14,16H2,1-2H3/p+1/b10-9+
InChIKeyVHXFKYVGKJRITK-MDZDMXLPSA-O
XLogP2.30
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 9338805
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226079
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9153861
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180615
(E)-3-(2,3-dimethoxyphenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2105859

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (CID 8642956) is (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)c1OC.
What is the InChIKey of (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is VHXFKYVGKJRITK-MDZDMXLPSA-O. The full InChI is InChI=1S/C22H25ClN2O3/c1-27-20-8-4-6-18(22(20)28-2)9-10-21(26)25-13-11-24(12-14-25)16-17-5-3-7-19(23)15-17/h3-10,15H,11-14,16H2,1-2H3/p+1/b10-9+.
What are the key properties of (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 401.91 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8642956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).