1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium

C20H27ClN2O2+2 — CID 4754999

IUPAC1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C20H25ClN2O2/c1-24-19-7-6-17(13-20(19)25-2)15-23-10-8-22(9-11-23)14-16-4-3-5-18(21)12-16/h3-7,12-13H,8-11,14-15H2,1-2H3/p+2
InChIKeyKSHIHFMBHZBPMC-UHFFFAOYSA-P
MW362.90 g/mol
LogP0.84
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 4754999) has the molecular formula C20H27ClN2O2+2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID4754999
Molecular FormulaC20H27ClN2O2+2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C20H25ClN2O2/c1-24-19-7-6-17(13-20(19)25-2)15-23-10-8-22(9-11-23)14-16-4-3-5-18(21)12-16/h3-7,12-13H,8-11,14-15H2,1-2H3/p+2
InChIKeyKSHIHFMBHZBPMC-UHFFFAOYSA-P
XLogP0.84
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
CID 4752534
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol
CID 8003274
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334786

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium (CID 4754999) is 1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1OC.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is KSHIHFMBHZBPMC-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25ClN2O2/c1-24-19-7-6-17(13-20(19)25-2)15-23-10-8-22(9-11-23)14-16-4-3-5-18(21)12-16/h3-7,12-13H,8-11,14-15H2,1-2H3/p+2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 362.90 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4754999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).