(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one

C22H27N2O3+ — CID 9338805

IUPAC(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1OC
InChIInChI=1S/C22H26N2O3/c1-26-20-10-6-9-19(22(20)27-2)11-12-21(25)24-15-13-23(14-16-24)17-18-7-4-3-5-8-18/h3-12H,13-17H2,1-2H3/p+1/b12-11+
InChIKeyJOSUBFPWOOKLAI-VAWYXSNFSA-O
MW367.47 g/mol
LogP1.64
Rot. Bonds6

About (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one

(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 9338805) has the molecular formula C22H27N2O3+ and a molecular weight of 367.47 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
PubChem CID9338805
Molecular FormulaC22H27N2O3+
Molecular Weight367.47 g/mol
Exact Mass367.20
IUPAC Name(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1OC
InChIInChI=1S/C22H26N2O3/c1-26-20-10-6-9-19(22(20)27-2)11-12-21(25)24-15-13-23(14-16-24)17-18-7-4-3-5-8-18/h3-12H,13-17H2,1-2H3/p+1/b12-11+
InChIKeyJOSUBFPWOOKLAI-VAWYXSNFSA-O
XLogP1.64
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.64
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-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 8642956
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9153861
(E)-3-(2,3-dimethoxyphenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2105859
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 2399633
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 7831061
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641915
N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4755372
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one
CID 9077269
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (CID 9338805) is (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1OC.
What is the InChIKey of (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is JOSUBFPWOOKLAI-VAWYXSNFSA-O. The full InChI is InChI=1S/C22H26N2O3/c1-26-20-10-6-9-19(22(20)27-2)11-12-21(25)24-15-13-23(14-16-24)17-18-7-4-3-5-8-18/h3-12H,13-17H2,1-2H3/p+1/b12-11+.
What are the key properties of (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 367.47 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 9338805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).