2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide

C23H29N4O3+ — CID 9021512

IUPAC2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C23H28N4O3/c1-16-6-4-7-17(2)22(16)25-21(29)15-26-10-12-27(13-11-26)23(30)19-8-5-9-20(14-19)24-18(3)28/h4-9,14H,10-13,15H2,1-3H3,(H,24,28)(H,25,29)/p+1
InChIKeyWFBYRGVVFMEUPS-UHFFFAOYSA-O
MW409.51 g/mol
LogP1.24
Rot. Bonds5

About 2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 9021512) has the molecular formula C23H29N4O3+ and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID9021512
Molecular FormulaC23H29N4O3+
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C23H28N4O3/c1-16-6-4-7-17(2)22(16)25-21(29)15-26-10-12-27(13-11-26)23(30)19-8-5-9-20(14-19)24-18(3)28/h4-9,14H,10-13,15H2,1-3H3,(H,24,28)(H,25,29)/p+1
InChIKeyWFBYRGVVFMEUPS-UHFFFAOYSA-O
XLogP1.24
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide
CID 9021440
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
2-[3-(azepane-1-carbonyl)anilino]-N-(2,6-dimethylphenyl)acetamide
CID 54841489
N-[3-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110365637
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364
[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea
CID 9162581
ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8545250
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
N-(4-acetylphenyl)-2-(4-benzoylpiperazin-1-ium-1-yl)acetamide
CID 9223591
2-(3-acetamidoanilino)-N-[3-(morpholine-4-carbonyl)phenyl]acetamide
CID 54831502
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 9223547
N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9021616

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 9021512) is 2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide is CC(=O)Nc1cccc(C(=O)N2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)c1.
What is the InChIKey of 2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is WFBYRGVVFMEUPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O3/c1-16-6-4-7-17(2)22(16)25-21(29)15-26-10-12-27(13-11-26)23(30)19-8-5-9-20(14-19)24-18(3)28/h4-9,14H,10-13,15H2,1-3H3,(H,24,28)(H,25,29)/p+1.
What are the key properties of 2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 409.51 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 9021512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).