N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

C24H30N3O2+ — CID 9022442

IUPACN-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)/C=C/c2ccccc2C)CC1
InChIInChI=1S/C24H29N3O2/c1-3-20-9-6-7-11-22(20)25-23(28)18-26-14-16-27(17-15-26)24(29)13-12-21-10-5-4-8-19(21)2/h4-13H,3,14-18H2,1-2H3,(H,25,28)/p+1/b13-12+
InChIKeyREAAQDQVYSTCJE-OUKQBFOZSA-O
MW392.52 g/mol
LogP1.94
Rot. Bonds6

About N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9022442) has the molecular formula C24H30N3O2+ and a molecular weight of 392.52 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9022442
Molecular FormulaC24H30N3O2+
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC NameN-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)/C=C/c2ccccc2C)CC1
InChIInChI=1S/C24H29N3O2/c1-3-20-9-6-7-11-22(20)25-23(28)18-26-14-16-27(17-15-26)24(29)13-12-21-10-5-4-8-19(21)2/h4-13H,3,14-18H2,1-2H3,(H,25,28)/p+1/b13-12+
InChIKeyREAAQDQVYSTCJE-OUKQBFOZSA-O
XLogP1.94
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022444
N-(2-ethylphenyl)-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022374
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021706
N-(2-ethylphenyl)-2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9022236
2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256
2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8679883
N-(2-ethylphenyl)-2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9022182
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022344
N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9020805
2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022276
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8745911
(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641915

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide (CID 9022442) is N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide is CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)/C=C/c2ccccc2C)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is REAAQDQVYSTCJE-OUKQBFOZSA-O. The full InChI is InChI=1S/C24H29N3O2/c1-3-20-9-6-7-11-22(20)25-23(28)18-26-14-16-27(17-15-26)24(29)13-12-21-10-5-4-8-19(21)2/h4-13H,3,14-18H2,1-2H3,(H,25,28)/p+1/b13-12+.
What are the key properties of N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 392.52 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9022442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).