(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one

C23H29N2O2+ — CID 8641915

IUPAC(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)N1CC[NH+](Cc2ccccc2C)CC1
InChIInChI=1S/C23H28N2O2/c1-3-27-22-11-7-6-9-20(22)12-13-23(26)25-16-14-24(15-17-25)18-21-10-5-4-8-19(21)2/h4-13H,3,14-18H2,1-2H3/p+1/b13-12+
InChIKeyQRLDTSRKRGKYJZ-OUKQBFOZSA-O
MW365.50 g/mol
LogP2.33
Rot. Bonds6

About (E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one

(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one (PubChem CID 8641915) has the molecular formula C23H29N2O2+ and a molecular weight of 365.50 g/mol. Its IUPAC name is (E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
PubChem CID8641915
Molecular FormulaC23H29N2O2+
Molecular Weight365.50 g/mol
Exact Mass365.22
IUPAC Name(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)N1CC[NH+](Cc2ccccc2C)CC1
InChIInChI=1S/C23H28N2O2/c1-3-27-22-11-7-6-9-20(22)12-13-23(26)25-16-14-24(15-17-25)18-21-10-5-4-8-19(21)2/h4-13H,3,14-18H2,1-2H3/p+1/b13-12+
InChIKeyQRLDTSRKRGKYJZ-OUKQBFOZSA-O
XLogP2.33
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021706
2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022444
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 74491221
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641621
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953
(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55673099
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022442
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 9338805
(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115874518

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one (CID 8641915) is (E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one is CCOc1ccccc1/C=C/C(=O)N1CC[NH+](Cc2ccccc2C)CC1.
What is the InChIKey of (E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
The InChIKey is QRLDTSRKRGKYJZ-OUKQBFOZSA-O. The full InChI is InChI=1S/C23H28N2O2/c1-3-27-22-11-7-6-9-20(22)12-13-23(26)25-16-14-24(15-17-25)18-21-10-5-4-8-19(21)2/h4-13H,3,14-18H2,1-2H3/p+1/b13-12+.
What are the key properties of (E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one has a molecular weight of 365.50 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8641915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).