1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium

C20H27ClN2O2+2 — CID 6981648

IUPAC1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)c1OC
InChIInChI=1S/C20H25ClN2O2/c1-24-19-8-4-6-17(20(19)25-2)15-23-11-9-22(10-12-23)14-16-5-3-7-18(21)13-16/h3-8,13H,9-12,14-15H2,1-2H3/p+2
InChIKeyLFMDGHXVLRXLSI-UHFFFAOYSA-P
MW362.90 g/mol
LogP0.84
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 6981648) has the molecular formula C20H27ClN2O2+2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID6981648
Molecular FormulaC20H27ClN2O2+2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)c1OC
InChIInChI=1S/C20H25ClN2O2/c1-24-19-8-4-6-17(20(19)25-2)15-23-11-9-22(10-12-23)14-16-5-3-7-18(21)13-16/h3-8,13H,9-12,14-15H2,1-2H3/p+2
InChIKeyLFMDGHXVLRXLSI-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-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7405993
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755145
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 2223714
1-[(4-chlorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6941527
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6948174
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 8642956
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium (CID 6981648) is 1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium is COc1cccc(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)c1OC.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is LFMDGHXVLRXLSI-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25ClN2O2/c1-24-19-8-4-6-17(20(19)25-2)15-23-11-9-22(10-12-23)14-16-5-3-7-18(21)13-16/h3-8,13H,9-12,14-15H2,1-2H3/p+2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(3-chlorophenyl)methyl]-4-[(2,3-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-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6981648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).