2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide

C23H29N4O3+ — CID 9223114

IUPAC2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-18-8-10-20(11-9-18)24-21(28)16-25(2)22(29)17-26-12-14-27(15-13-26)23(30)19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,24,28)/p+1
InChIKeyFADTYGHPCYVLAP-UHFFFAOYSA-O
MW409.51 g/mol
LogP0.43
Rot. Bonds6

About 2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide

2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide (PubChem CID 9223114) has the molecular formula C23H29N4O3+ and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
PubChem CID9223114
Molecular FormulaC23H29N4O3+
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-18-8-10-20(11-9-18)24-21(28)16-25(2)22(29)17-26-12-14-27(15-13-26)23(30)19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,24,28)/p+1
InChIKeyFADTYGHPCYVLAP-UHFFFAOYSA-O
XLogP0.43
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetylphenyl)-2-(4-benzoylpiperazin-1-ium-1-yl)acetamide
CID 9223591
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(4-chlorophenyl)acetamide
CID 9223569
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 8591052
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544276
2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 9223309
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 9223547
2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 8597039
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 8597079
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 9223397
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688394
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 9223295

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
The IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide (CID 9223114) is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide is Cc1ccc(NC(=O)CN(C)C(=O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
The InChIKey is FADTYGHPCYVLAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O3/c1-18-8-10-20(11-9-18)24-21(28)16-25(2)22(29)17-26-12-14-27(15-13-26)23(30)19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,24,28)/p+1.
What are the key properties of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide has a molecular weight of 409.51 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide is sourced from PubChem (CID 9223114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).