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

C17H28ClN3O+2 — CID 9258784

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H26ClN3O/c1-14(2)11-19-17(22)13-21-8-6-20(7-9-21)12-15-4-3-5-16(18)10-15/h3-5,10,14H,6-9,11-13H2,1-2H3,(H,19,22)/p+2
InChIKeySWTBITPTMFXVGE-UHFFFAOYSA-P
MW325.88 g/mol
LogP-0.60
Rot. Bonds6

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

2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 9258784) has the molecular formula C17H28ClN3O+2 and a molecular weight of 325.88 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID9258784
Molecular FormulaC17H28ClN3O+2
Molecular Weight325.88 g/mol
Exact Mass325.19
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H26ClN3O/c1-14(2)11-19-17(22)13-21-8-6-20(7-9-21)12-15-4-3-5-16(18)10-15/h3-5,10,14H,6-9,11-13H2,1-2H3,(H,19,22)/p+2
InChIKeySWTBITPTMFXVGE-UHFFFAOYSA-P
XLogP-0.60
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 9258531
N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300679
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9258677
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-[2-(2-fluorophenyl)ethyl]acetamide
CID 8599706
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9258599
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8599686
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8599590
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8902485
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8758217

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide (CID 9258784) is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=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-(2-methylpropyl)acetamide?
The InChIKey is SWTBITPTMFXVGE-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H26ClN3O/c1-14(2)11-19-17(22)13-21-8-6-20(7-9-21)12-15-4-3-5-16(18)10-15/h3-5,10,14H,6-9,11-13H2,1-2H3,(H,19,22)/p+2.
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide?
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 325.88 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 9258784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).