2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

C24H33N3O3+2 — CID 9130409

IUPAC2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](Cc3ccccc3)C(C)=O)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-19(28)23(16-20-6-4-3-5-7-20)25-24(29)18-27-14-12-26(13-15-27)17-21-8-10-22(30-2)11-9-21/h3-11,23H,12-18H2,1-2H3,(H,25,29)/p+2/t23-/m0/s1
InChIKeyHIAVHVWRKGOBDQ-QHCPKHFHSA-P
MW411.55 g/mol
LogP-0.70
Rot. Bonds9

About 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 9130409) has the molecular formula C24H33N3O3+2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID9130409
Molecular FormulaC24H33N3O3+2
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](Cc3ccccc3)C(C)=O)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-19(28)23(16-20-6-4-3-5-7-20)25-24(29)18-27-14-12-26(13-15-27)17-21-8-10-22(30-2)11-9-21/h3-11,23H,12-18H2,1-2H3,(H,25,29)/p+2/t23-/m0/s1
InChIKeyHIAVHVWRKGOBDQ-QHCPKHFHSA-P
XLogP-0.70
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139
N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130202
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130410
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130407
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8591554
methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9130065
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9054230
N-(4-methoxyphenyl)-2-[methyl-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]amino]acetamide
CID 9222696
N-(4-methoxyphenyl)-2-[methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]amino]acetamide
CID 9222694

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 9130409) is 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](Cc3ccccc3)C(C)=O)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is HIAVHVWRKGOBDQ-QHCPKHFHSA-P. The full InChI is InChI=1S/C24H31N3O3/c1-19(28)23(16-20-6-4-3-5-7-20)25-24(29)18-27-14-12-26(13-15-27)17-21-8-10-22(30-2)11-9-21/h3-11,23H,12-18H2,1-2H3,(H,25,29)/p+2/t23-/m0/s1.
What are the key properties of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 411.55 g/mol, XLogP of -0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 9130409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).