(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one

C23H28ClN2O3+ — CID 8641621

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc(Cl)c1OC
InChIInChI=1S/C23H27ClN2O3/c1-17-6-4-5-7-19(17)16-25-10-12-26(13-11-25)22(27)9-8-18-14-20(24)23(29-3)21(15-18)28-2/h4-9,14-15H,10-13,16H2,1-3H3/p+1/b9-8+
InChIKeyAEGJRFLBAGUYNO-CMDGGOBGSA-O
MW415.94 g/mol
LogP2.61
Rot. Bonds6

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one (PubChem CID 8641621) has the molecular formula C23H28ClN2O3+ and a molecular weight of 415.94 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
PubChem CID8641621
Molecular FormulaC23H28ClN2O3+
Molecular Weight415.94 g/mol
Exact Mass415.18
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc(Cl)c1OC
InChIInChI=1S/C23H27ClN2O3/c1-17-6-4-5-7-19(17)16-25-10-12-26(13-11-25)22(27)9-8-18-14-20(24)23(29-3)21(15-18)28-2/h4-9,14-15H,10-13,16H2,1-3H3/p+1/b9-8+
InChIKeyAEGJRFLBAGUYNO-CMDGGOBGSA-O
XLogP2.61
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 52.61
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)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 34739056
(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8641664
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5124530
(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641915
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769629
3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9429180
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022799
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 75618251
(E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 91684969

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one (CID 8641621) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
The InChIKey is AEGJRFLBAGUYNO-CMDGGOBGSA-O. The full InChI is InChI=1S/C23H27ClN2O3/c1-17-6-4-5-7-19(17)16-25-10-12-26(13-11-25)22(27)9-8-18-14-20(24)23(29-3)21(15-18)28-2/h4-9,14-15H,10-13,16H2,1-3H3/p+1/b9-8+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one has a molecular weight of 415.94 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8641621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).