ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate

C17H27N2O5+ — CID 7444750

IUPACethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C17H26N2O5/c1-5-24-17(20)19-8-6-18(7-9-19)12-13-10-14(21-2)16(23-4)15(11-13)22-3/h10-11H,5-9,12H2,1-4H3/p+1
InChIKeyKQBCSCAAMSBEFM-UHFFFAOYSA-O
MW339.41 g/mol
LogP0.57
Rot. Bonds6

About ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate

ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate (PubChem CID 7444750) has the molecular formula C17H27N2O5+ and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
PubChem CID7444750
Molecular FormulaC17H27N2O5+
Molecular Weight339.41 g/mol
Exact Mass339.19
IUPAC Nameethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C17H26N2O5/c1-5-24-17(20)19-8-6-18(7-9-19)12-13-10-14(21-2)16(23-4)15(11-13)22-3/h10-11H,5-9,12H2,1-4H3/p+1
InChIKeyKQBCSCAAMSBEFM-UHFFFAOYSA-O
XLogP0.57
TPSA61.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7344637
pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6981341
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7324221
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932092
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate (CID 7444750) is ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](Cc2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate?
The InChIKey is KQBCSCAAMSBEFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O5/c1-5-24-17(20)19-8-6-18(7-9-19)12-13-10-14(21-2)16(23-4)15(11-13)22-3/h10-11H,5-9,12H2,1-4H3/p+1.
What are the key properties of ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 7444750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).