2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide

C20H31ClN3O+ — CID 8591407

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(=O)N[C@@H]2CCCC[C@@H]2C)CC1
InChIInChI=1S/C20H30ClN3O/c1-15-5-3-4-6-18(15)22-20(25)14-23-9-11-24(12-10-23)19-13-17(21)8-7-16(19)2/h7-8,13,15,18H,3-6,9-12,14H2,1-2H3,(H,22,25)/p+1/t15-,18+/m0/s1
InChIKeyXPYXCKHQVKDUQR-MAUKXSAKSA-O
MW364.94 g/mol
LogP2.05
Rot. Bonds4

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (PubChem CID 8591407) has the molecular formula C20H31ClN3O+ and a molecular weight of 364.94 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
PubChem CID8591407
Molecular FormulaC20H31ClN3O+
Molecular Weight364.94 g/mol
Exact Mass364.22
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(=O)N[C@@H]2CCCC[C@@H]2C)CC1
InChIInChI=1S/C20H30ClN3O/c1-15-5-3-4-6-18(15)22-20(25)14-23-9-11-24(12-10-23)19-13-17(21)8-7-16(19)2/h7-8,13,15,18H,3-6,9-12,14H2,1-2H3,(H,22,25)/p+1/t15-,18+/m0/s1
InChIKeyXPYXCKHQVKDUQR-MAUKXSAKSA-O
XLogP2.05
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.94
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide with MolForge

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Related Compounds

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8591406
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7417555
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8687877
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11929223
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
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9304497
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8744449
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8591211
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 8591193

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (CID 8591407) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)N[C@@H]2CCCC[C@@H]2C)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is XPYXCKHQVKDUQR-MAUKXSAKSA-O. The full InChI is InChI=1S/C20H30ClN3O/c1-15-5-3-4-6-18(15)22-20(25)14-23-9-11-24(12-10-23)19-13-17(21)8-7-16(19)2/h7-8,13,15,18H,3-6,9-12,14H2,1-2H3,(H,22,25)/p+1/t15-,18+/m0/s1.
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 364.94 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 8591407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).