2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

C23H30N3O2+ — CID 9223397

IUPAC2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1)c1ccc(C)cc1
InChIInChI=1S/C23H29N3O2/c1-3-21(19-11-9-18(2)10-12-19)24-22(27)17-25-13-15-26(16-14-25)23(28)20-7-5-4-6-8-20/h4-12,21H,3,13-17H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1
InChIKeyJBVZRGWXLCJTTH-NRFANRHFSA-O
MW380.51 g/mol
LogP1.60
Rot. Bonds6

About 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (PubChem CID 9223397) has the molecular formula C23H30N3O2+ and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
PubChem CID9223397
Molecular FormulaC23H30N3O2+
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1)c1ccc(C)cc1
InChIInChI=1S/C23H29N3O2/c1-3-21(19-11-9-18(2)10-12-19)24-22(27)17-25-13-15-26(16-14-25)23(28)20-7-5-4-6-8-20/h4-12,21H,3,13-17H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1
InChIKeyJBVZRGWXLCJTTH-NRFANRHFSA-O
XLogP1.60
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 9223695
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-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8529020
methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597256
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8703554
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 9223547
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9223403
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 8597391
N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 9345025
2-(4-benzoylpiperazin-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 9223114
2-(4-acetylpiperazin-1-ium-1-yl)-N-benzhydrylacetamide
CID 7991243
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8597441

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (CID 9223397) is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is CC[C@H](NC(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1)c1ccc(C)cc1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The InChIKey is JBVZRGWXLCJTTH-NRFANRHFSA-O. The full InChI is InChI=1S/C23H29N3O2/c1-3-21(19-11-9-18(2)10-12-19)24-22(27)17-25-13-15-26(16-14-25)23(28)20-7-5-4-6-8-20/h4-12,21H,3,13-17H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1.
What are the key properties of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide has a molecular weight of 380.51 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 9223397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).