2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C19H28ClN5O+2 — CID 8599686

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H26ClN5O/c1-14-19(15(2)23(3)22-14)21-18(26)13-25-9-7-24(8-10-25)12-16-5-4-6-17(20)11-16/h4-6,11H,7-10,12-13H2,1-3H3,(H,21,26)/p+2
InChIKeyULPZVTWISOPJHI-UHFFFAOYSA-P
MW377.92 g/mol
LogP-0.39
Rot. Bonds5

About 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 8599686) has the molecular formula C19H28ClN5O+2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID8599686
Molecular FormulaC19H28ClN5O+2
Molecular Weight377.92 g/mol
Exact Mass377.20
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H26ClN5O/c1-14-19(15(2)23(3)22-14)21-18(26)13-25-9-7-24(8-10-25)12-16-5-4-6-17(20)11-16/h4-6,11H,7-10,12-13H2,1-3H3,(H,21,26)/p+2
InChIKeyULPZVTWISOPJHI-UHFFFAOYSA-P
XLogP-0.39
TPSA55.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9258677
N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694729
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9258599
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide
CID 9258784
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9127902
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8692694
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 9258531
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9293180
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8599590

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 8599686) is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1NC(=O)C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is ULPZVTWISOPJHI-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H26ClN5O/c1-14-19(15(2)23(3)22-14)21-18(26)13-25-9-7-24(8-10-25)12-16-5-4-6-17(20)11-16/h4-6,11H,7-10,12-13H2,1-3H3,(H,21,26)/p+2.
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 377.92 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 8599686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).