1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium

C18H32N2O3+2 — CID 3313140

IUPAC1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium
SMILESCOc1cc(CC[NH+]2CC[NH+](C(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C18H30N2O3/c1-14(2)20-10-8-19(9-11-20)7-6-15-12-16(21-3)18(23-5)17(13-15)22-4/h12-14H,6-11H2,1-5H3/p+2
InChIKeyNOLUPKVJWDSOJS-UHFFFAOYSA-P
MW324.47 g/mol
LogP-0.55
Rot. Bonds7

About 1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium

1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium (PubChem CID 3313140) has the molecular formula C18H32N2O3+2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium
PubChem CID3313140
Molecular FormulaC18H32N2O3+2
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium
SMILESCOc1cc(CC[NH+]2CC[NH+](C(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C18H30N2O3/c1-14(2)20-10-8-19(9-11-20)7-6-15-12-16(21-3)18(23-5)17(13-15)22-4/h12-14H,6-11H2,1-5H3/p+2
InChIKeyNOLUPKVJWDSOJS-UHFFFAOYSA-P
XLogP-0.55
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4744187
1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride
CID 126958369
2,6-dimethoxy-4-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 4743097
1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride
CID 18527517
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium
CID 3829143
1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium
CID 3800907
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993
2-(3,4,5-trimethoxyphenyl)ethylsilane
CID 175460216
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-2-amine
CID 117044084
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
1-[(2,4-dimethylphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4748229

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium (CID 3313140) is 1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium is COc1cc(CC[NH+]2CC[NH+](C(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of 1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium?
The InChIKey is NOLUPKVJWDSOJS-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H30N2O3/c1-14(2)20-10-8-19(9-11-20)7-6-15-12-16(21-3)18(23-5)17(13-15)22-4/h12-14H,6-11H2,1-5H3/p+2.
What are the key properties of 1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium?
1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium has a molecular weight of 324.47 g/mol, XLogP of -0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 3313140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).