2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide

C23H30ClN4O2+ — CID 8591052

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C23H29ClN4O2/c1-17-4-8-20(9-5-17)25-22(29)15-26(3)23(30)16-27-10-12-28(13-11-27)21-14-19(24)7-6-18(21)2/h4-9,14H,10-13,15-16H2,1-3H3,(H,25,29)/p+1
InChIKeyCWTFSEXNFMFPBW-UHFFFAOYSA-O
MW429.97 g/mol
LogP1.76
Rot. Bonds6

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide (PubChem CID 8591052) has the molecular formula C23H30ClN4O2+ and a molecular weight of 429.97 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
PubChem CID8591052
Molecular FormulaC23H30ClN4O2+
Molecular Weight429.97 g/mol
Exact Mass429.21
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C23H29ClN4O2/c1-17-4-8-20(9-5-17)25-22(29)15-26(3)23(30)16-27-10-12-28(13-11-27)21-14-19(24)7-6-18(21)2/h4-9,14H,10-13,15-16H2,1-3H3,(H,25,29)/p+1
InChIKeyCWTFSEXNFMFPBW-UHFFFAOYSA-O
XLogP1.76
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 9223114
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 8591262
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8591327
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725879
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7419228
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659
N-(4-chlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8744593
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
CID 8529946
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 22199281

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide (CID 8591052) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide is Cc1ccc(NC(=O)CN(C)C(=O)C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)cc1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
The InChIKey is CWTFSEXNFMFPBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29ClN4O2/c1-17-4-8-20(9-5-17)25-22(29)15-26(3)23(30)16-27-10-12-28(13-11-27)21-14-19(24)7-6-18(21)2/h4-9,14H,10-13,15-16H2,1-3H3,(H,25,29)/p+1.
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide has a molecular weight of 429.97 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide is sourced from PubChem (CID 8591052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).