2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

C22H27ClN3O2+ — CID 8529954

IUPAC2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN3O2/c1-17(27)21(14-18-6-3-2-4-7-18)24-22(28)16-25-10-12-26(13-11-25)20-9-5-8-19(23)15-20/h2-9,15,21H,10-14,16H2,1H3,(H,24,28)/p+1/t21-/m1/s1
InChIKeyJSINNQVZUQMQSW-OAQYLSRUSA-O
MW400.93 g/mol
LogP1.36
Rot. Bonds7

About 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 8529954) has the molecular formula C22H27ClN3O2+ and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID8529954
Molecular FormulaC22H27ClN3O2+
Molecular Weight400.93 g/mol
Exact Mass400.18
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN3O2/c1-17(27)21(14-18-6-3-2-4-7-18)24-22(28)16-25-10-12-26(13-11-25)20-9-5-8-19(23)15-20/h2-9,15,21H,10-14,16H2,1H3,(H,24,28)/p+1/t21-/m1/s1
InChIKeyJSINNQVZUQMQSW-OAQYLSRUSA-O
XLogP1.36
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8591554
2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9389885
2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496912
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 8591784
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2124469
N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8530398
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 6958022
N-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958467
2-(4-benzylpiperazin-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7809338
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130409
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46559911
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8529693

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 8529954) is 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is JSINNQVZUQMQSW-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H26ClN3O2/c1-17(27)21(14-18-6-3-2-4-7-18)24-22(28)16-25-10-12-26(13-11-25)20-9-5-8-19(23)15-20/h2-9,15,21H,10-14,16H2,1H3,(H,24,28)/p+1/t21-/m1/s1.
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 400.93 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 8529954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).