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

C22H30ClN3O+2 — CID 9258531

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
SMILESC[C@@H](CNC(=O)C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C22H28ClN3O/c1-18(20-7-3-2-4-8-20)15-24-22(27)17-26-12-10-25(11-13-26)16-19-6-5-9-21(23)14-19/h2-9,14,18H,10-13,15-17H2,1H3,(H,24,27)/p+2/t18-/m0/s1
InChIKeyPPBAOILRXSCAIG-SFHVURJKSA-P
MW387.96 g/mol
LogP0.54
Rot. Bonds7

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

2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide (PubChem CID 9258531) has the molecular formula C22H30ClN3O+2 and a molecular weight of 387.96 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
PubChem CID9258531
Molecular FormulaC22H30ClN3O+2
Molecular Weight387.96 g/mol
Exact Mass387.21
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
SMILESC[C@@H](CNC(=O)C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C22H28ClN3O/c1-18(20-7-3-2-4-8-20)15-24-22(27)17-26-12-10-25(11-13-26)16-19-6-5-9-21(23)14-19/h2-9,14,18H,10-13,15-17H2,1H3,(H,24,27)/p+2/t18-/m0/s1
InChIKeyPPBAOILRXSCAIG-SFHVURJKSA-P
XLogP0.54
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 50.54
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-(2-methylpropyl)acetamide
CID 9258784
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8531553
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-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9435372
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9258677
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8773315
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9223403
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-(4-methoxyphenyl)acetamide
CID 9258599
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide (CID 9258531) is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide is C[C@@H](CNC(=O)C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide?
The InChIKey is PPBAOILRXSCAIG-SFHVURJKSA-P. The full InChI is InChI=1S/C22H28ClN3O/c1-18(20-7-3-2-4-8-20)15-24-22(27)17-26-12-10-25(11-13-26)16-19-6-5-9-21(23)14-19/h2-9,14,18H,10-13,15-17H2,1H3,(H,24,27)/p+2/t18-/m0/s1.
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide?
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide has a molecular weight of 387.96 g/mol, XLogP of 0.54, 7 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-[(2R)-2-phenylpropyl]acetamide is sourced from PubChem (CID 9258531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).