1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium

C25H37N3O3+2 — CID 7325626

IUPAC1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccc(C[NH+]2CCC([NH+]3CCN(c4ccccc4OC)CC3)CC2)c(OC)c1
InChIInChI=1S/C25H35N3O3/c1-29-22-9-8-20(25(18-22)31-3)19-26-12-10-21(11-13-26)27-14-16-28(17-15-27)23-6-4-5-7-24(23)30-2/h4-9,18,21H,10-17,19H2,1-3H3/p+2
InChIKeyYAWSUZPCGZHCER-UHFFFAOYSA-P
MW427.59 g/mol
LogP0.66
Rot. Bonds7

About 1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium

1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium (PubChem CID 7325626) has the molecular formula C25H37N3O3+2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium
PubChem CID7325626
Molecular FormulaC25H37N3O3+2
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccc(C[NH+]2CCC([NH+]3CCN(c4ccccc4OC)CC3)CC2)c(OC)c1
InChIInChI=1S/C25H35N3O3/c1-29-22-9-8-20(25(18-22)31-3)19-26-12-10-21(11-13-26)27-14-16-28(17-15-27)23-6-4-5-7-24(23)30-2/h4-9,18,21H,10-17,19H2,1-3H3/p+2
InChIKeyYAWSUZPCGZHCER-UHFFFAOYSA-P
XLogP0.66
TPSA39.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium with MolForge

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Related Compounds

1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium
CID 7101668
1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7101671
1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium
CID 7329152
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 6982029
1-(2-methoxyphenyl)-4-(4-phenylcyclohexyl)piperazin-4-ium
CID 6957641
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
1-[(2,4-dimethoxyphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948507
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 7299453
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-[(2,4-dimethoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine-1,4-diium
CID 4755052

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium (CID 7325626) is 1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium is COc1ccc(C[NH+]2CCC([NH+]3CCN(c4ccccc4OC)CC3)CC2)c(OC)c1.
What is the InChIKey of 1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium?
The InChIKey is YAWSUZPCGZHCER-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H35N3O3/c1-29-22-9-8-20(25(18-22)31-3)19-26-12-10-21(11-13-26)27-14-16-28(17-15-27)23-6-4-5-7-24(23)30-2/h4-9,18,21H,10-17,19H2,1-3H3/p+2.
What are the key properties of 1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium?
1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium has a molecular weight of 427.59 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7325626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).