N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

C25H32N3O3+ — CID 9021706

IUPACN-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESCCOc1ccccc1/C=C/C(=O)N1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C25H31N3O3/c1-4-31-22-11-6-5-10-21(22)12-13-24(30)28-16-14-27(15-17-28)18-23(29)26-25-19(2)8-7-9-20(25)3/h5-13H,4,14-18H2,1-3H3,(H,26,29)/p+1/b13-12+
InChIKeyQNNKBQVXTPSUGX-OUKQBFOZSA-O
MW422.55 g/mol
LogP2.08
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9021706) has the molecular formula C25H32N3O3+ and a molecular weight of 422.55 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9021706
Molecular FormulaC25H32N3O3+
Molecular Weight422.55 g/mol
Exact Mass422.24
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESCCOc1ccccc1/C=C/C(=O)N1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C25H31N3O3/c1-4-31-22-11-6-5-10-21(22)12-13-24(30)28-16-14-27(15-17-28)18-23(29)26-25-19(2)8-7-9-20(25)3/h5-13H,4,14-18H2,1-3H3,(H,26,29)/p+1/b13-12+
InChIKeyQNNKBQVXTPSUGX-OUKQBFOZSA-O
XLogP2.08
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641915
N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022442
N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9217416
N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9021482
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 74491221
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 9435138
ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932305
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide (CID 9021706) is N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide is CCOc1ccccc1/C=C/C(=O)N1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is QNNKBQVXTPSUGX-OUKQBFOZSA-O. The full InChI is InChI=1S/C25H31N3O3/c1-4-31-22-11-6-5-10-21(22)12-13-24(30)28-16-14-27(15-17-28)18-23(29)26-25-19(2)8-7-9-20(25)3/h5-13H,4,14-18H2,1-3H3,(H,26,29)/p+1/b13-12+.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 422.55 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9021706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).