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

C25H32N3O3+ — CID 9022444

IUPAC2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCOc1ccccc1/C=C/C(=O)N1CC[NH+](CC(=O)Nc2ccccc2CC)CC1
InChIInChI=1S/C25H31N3O3/c1-3-20-9-5-7-11-22(20)26-24(29)19-27-15-17-28(18-16-27)25(30)14-13-21-10-6-8-12-23(21)31-4-2/h5-14H,3-4,15-19H2,1-2H3,(H,26,29)/p+1/b14-13+
InChIKeyDINOLNCPHZTWOK-BUHFOSPRSA-O
MW422.55 g/mol
LogP2.03
Rot. Bonds8

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

2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 9022444) has the molecular formula C25H32N3O3+ and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID9022444
Molecular FormulaC25H32N3O3+
Molecular Weight422.55 g/mol
Exact Mass422.24
IUPAC Name2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCOc1ccccc1/C=C/C(=O)N1CC[NH+](CC(=O)Nc2ccccc2CC)CC1
InChIInChI=1S/C25H31N3O3/c1-3-20-9-5-7-11-22(20)26-24(29)19-27-15-17-28(18-16-27)25(30)14-13-21-10-6-8-12-23(21)31-4-2/h5-14H,3-4,15-19H2,1-2H3,(H,26,29)/p+1/b14-13+
InChIKeyDINOLNCPHZTWOK-BUHFOSPRSA-O
XLogP2.03
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.03
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

N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022442
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021706
(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-(4-methylsulfanylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022374
N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
N-(2-ethylphenyl)-2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9022236
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-ethylphenyl)-2-[4-(pyrazine-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022188
2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022276
N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide
CID 9022310

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide (CID 9022444) is 2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide is CCOc1ccccc1/C=C/C(=O)N1CC[NH+](CC(=O)Nc2ccccc2CC)CC1.
What is the InChIKey of 2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is DINOLNCPHZTWOK-BUHFOSPRSA-O. The full InChI is InChI=1S/C25H31N3O3/c1-3-20-9-5-7-11-22(20)26-24(29)19-27-15-17-28(18-16-27)25(30)14-13-21-10-6-8-12-23(21)31-4-2/h5-14H,3-4,15-19H2,1-2H3,(H,26,29)/p+1/b14-13+.
What are the key properties of 2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 422.55 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 9022444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).