2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

C19H29ClN3O+ — CID 7417555

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1
InChIInChI=1S/C19H28ClN3O/c1-15-6-7-17(20)13-18(15)22-11-9-21(10-12-22)14-19(24)23-8-4-3-5-16(23)2/h6-7,13,16H,3-5,8-12,14H2,1-2H3/p+1/t16-/m1/s1
InChIKeyVERFYWFECGFUJN-MRXNPFEDSA-O
MW350.91 g/mol
LogP1.75
Rot. Bonds3

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 7417555) has the molecular formula C19H29ClN3O+ and a molecular weight of 350.91 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID7417555
Molecular FormulaC19H29ClN3O+
Molecular Weight350.91 g/mol
Exact Mass350.20
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1
InChIInChI=1S/C19H28ClN3O/c1-15-6-7-17(20)13-18(15)22-11-9-21(10-12-22)14-19(24)23-8-4-3-5-16(23)2/h6-7,13,16H,3-5,8-12,14H2,1-2H3/p+1/t16-/m1/s1
InChIKeyVERFYWFECGFUJN-MRXNPFEDSA-O
XLogP1.75
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.91
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 8591407
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CID 2452365
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
2-methyl-N-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-yl]benzamide
CID 7411850
2-[4-(2-methylphenyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 92987749
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 95157459
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-(2-methylsulfanylphenyl)acetamide
CID 8591327
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-(2,4-dichlorophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1103949
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 112786259
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 7417555) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is VERFYWFECGFUJN-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H28ClN3O/c1-15-6-7-17(20)13-18(15)22-11-9-21(10-12-22)14-19(24)23-8-4-3-5-16(23)2/h6-7,13,16H,3-5,8-12,14H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 350.91 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 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]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7417555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).