2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide

C22H29ClN3O+ — CID 9346720

IUPAC2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
SMILESCCC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C22H28ClN3O/c1-2-8-20(18-9-4-3-5-10-18)24-22(27)17-25-13-15-26(16-14-25)21-12-7-6-11-19(21)23/h3-7,9-12,20H,2,8,13-17H2,1H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeyXGQXFAQNSXADRM-FQEVSTJZSA-O
MW386.95 g/mol
LogP2.70
Rot. Bonds7

About 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide

2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide (PubChem CID 9346720) has the molecular formula C22H29ClN3O+ and a molecular weight of 386.95 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
PubChem CID9346720
Molecular FormulaC22H29ClN3O+
Molecular Weight386.95 g/mol
Exact Mass386.20
IUPAC Name2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
SMILESCCC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C22H28ClN3O/c1-2-8-20(18-9-4-3-5-10-18)24-22(27)17-25-13-15-26(16-14-25)21-12-7-6-11-19(21)23/h3-7,9-12,20H,2,8,13-17H2,1H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeyXGQXFAQNSXADRM-FQEVSTJZSA-O
XLogP2.70
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346548
N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 9345025
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346067
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9346721
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346465
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8529020
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 8704491
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8704673
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8743501
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8529566
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide?
The IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide (CID 9346720) is 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide is CCC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2Cl)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide?
The InChIKey is XGQXFAQNSXADRM-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H28ClN3O/c1-2-8-20(18-9-4-3-5-10-18)24-22(27)17-25-13-15-26(16-14-25)21-12-7-6-11-19(21)23/h3-7,9-12,20H,2,8,13-17H2,1H3,(H,24,27)/p+1/t20-/m0/s1.
What are the key properties of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide?
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide has a molecular weight of 386.95 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide is sourced from PubChem (CID 9346720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).