[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium

C21H27Cl2N3O+2 — CID 8004350

IUPAC[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium
SMILESC[C@@H]([NH2+]Cc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H25Cl2N3O/c1-16(24-14-18-7-8-19(22)13-20(18)23)21(27)26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-8,13,16,24H,9-12,14-15H2,1H3/p+2/t16-/m1/s1
InChIKeyPECHKUYZLVKIFG-MRXNPFEDSA-P
MW408.37 g/mol
LogP1.37
Rot. Bonds6

About [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium

[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium (PubChem CID 8004350) has the molecular formula C21H27Cl2N3O+2 and a molecular weight of 408.37 g/mol. Its IUPAC name is [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium
PubChem CID8004350
Molecular FormulaC21H27Cl2N3O+2
Molecular Weight408.37 g/mol
Exact Mass407.15
IUPAC Name[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium
SMILESC[C@@H]([NH2+]Cc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H25Cl2N3O/c1-16(24-14-18-7-8-19(22)13-20(18)23)21(27)26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-8,13,16,24H,9-12,14-15H2,1H3/p+2/t16-/m1/s1
InChIKeyPECHKUYZLVKIFG-MRXNPFEDSA-P
XLogP1.37
TPSA41.36 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9183315
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475
2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one
CID 2406412
[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium
CID 7492696
[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 8548683
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one
CID 7701118
4-benzyl-N-(3,4-dichlorophenyl)piperazin-4-ium-1-carboxamide
CID 7359826
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one
CID 9173154
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936699
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
CID 2184927
2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7470831

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium?
The IUPAC name of [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium (CID 8004350) is [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium.
What is the SMILES notation for [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium?
The canonical SMILES for [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium is C[C@@H]([NH2+]Cc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium?
The InChIKey is PECHKUYZLVKIFG-MRXNPFEDSA-P. The full InChI is InChI=1S/C21H25Cl2N3O/c1-16(24-14-18-7-8-19(22)13-20(18)23)21(27)26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-8,13,16,24H,9-12,14-15H2,1H3/p+2/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium?
[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium has a molecular weight of 408.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium is sourced from PubChem (CID 8004350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).