1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate

C16H23NO4 — CID 7297417

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOc1ccc(C[NH+]2CCC(C(=O)[O-])CC2)cc1OC
InChIInChI=1S/C16H23NO4/c1-3-21-14-5-4-12(10-15(14)20-2)11-17-8-6-13(7-9-17)16(18)19/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,18,19)
InChIKeySHWDYJGBBYBDPP-UHFFFAOYSA-N
MW293.36 g/mol
LogP-0.36
Rot. Bonds6

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate

1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7297417) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID7297417
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOc1ccc(C[NH+]2CCC(C(=O)[O-])CC2)cc1OC
InChIInChI=1S/C16H23NO4/c1-3-21-14-5-4-12(10-15(14)20-2)11-17-8-6-13(7-9-17)16(18)19/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,18,19)
InChIKeySHWDYJGBBYBDPP-UHFFFAOYSA-N
XLogP-0.36
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 7323464
1-[(4-ethoxy-3-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324355
ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7439633
1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7048381
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7303839
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-1-ium-4-carboxamide
CID 9443217
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4752528
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 7344892
4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509717
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324125
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8721026

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate (CID 7297417) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate is CCOc1ccc(C[NH+]2CCC(C(=O)[O-])CC2)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is SHWDYJGBBYBDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-21-14-5-4-12(10-15(14)20-2)11-17-8-6-13(7-9-17)16(18)19/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 293.36 g/mol, XLogP of -0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7297417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).