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

C21H29ClN2O3+2 — CID 4755120

IUPAC1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3Cl)CC2)c(OC)c1OC
InChIInChI=1S/C21H27ClN2O3/c1-25-19-9-8-17(20(26-2)21(19)27-3)15-24-12-10-23(11-13-24)14-16-6-4-5-7-18(16)22/h4-9H,10-15H2,1-3H3/p+2
InChIKeyHSKPNTSYCVDFQN-UHFFFAOYSA-P
MW392.93 g/mol
LogP0.85
Rot. Bonds7

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

1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 4755120) has the molecular formula C21H29ClN2O3+2 and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID4755120
Molecular FormulaC21H29ClN2O3+2
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3Cl)CC2)c(OC)c1OC
InChIInChI=1S/C21H27ClN2O3/c1-25-19-9-8-17(20(26-2)21(19)27-3)15-24-12-10-23(11-13-24)14-16-6-4-5-7-18(16)22/h4-9H,10-15H2,1-3H3/p+2
InChIKeyHSKPNTSYCVDFQN-UHFFFAOYSA-P
XLogP0.85
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
N-(2-methoxyphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127591
N-[(2-chlorophenyl)methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 9079447
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9324223

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 4755120) is 1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+](Cc3ccccc3Cl)CC2)c(OC)c1OC.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is HSKPNTSYCVDFQN-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27ClN2O3/c1-25-19-9-8-17(20(26-2)21(19)27-3)15-24-12-10-23(11-13-24)14-16-6-4-5-7-18(16)22/h4-9H,10-15H2,1-3H3/p+2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 392.93 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4755120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).