methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C20H31N2O6+ — CID 8741851

IUPACmethyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N(C)Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C20H30N2O6/c1-21(12-15-6-7-16(25-2)19(27-4)18(15)26-3)17(23)13-22-10-8-14(9-11-22)20(24)28-5/h6-7,14H,8-13H2,1-5H3/p+1
InChIKeyWAFRBAFWAAGJKA-UHFFFAOYSA-O
MW395.48 g/mol
LogP0.14
Rot. Bonds8

About methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8741851) has the molecular formula C20H31N2O6+ and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8741851
Molecular FormulaC20H31N2O6+
Molecular Weight395.48 g/mol
Exact Mass395.22
IUPAC Namemethyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N(C)Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C20H30N2O6/c1-21(12-15-6-7-16(25-2)19(27-4)18(15)26-3)17(23)13-22-10-8-14(9-11-22)20(24)28-5/h6-7,14H,8-13H2,1-5H3/p+1
InChIKeyWAFRBAFWAAGJKA-UHFFFAOYSA-O
XLogP0.14
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 9117400
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688370
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530716
4-fluoro-N-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 18113370
N,4-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 17399115
ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772893
N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2,3,4-trimethoxyphenyl)acetamide
CID 9091215
N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6966288
ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
CID 6944035
2-hydroxy-N-propan-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 24860184
methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252923
N,2-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 18113258

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8741851) is methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)N(C)Cc2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is WAFRBAFWAAGJKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N2O6/c1-21(12-15-6-7-16(25-2)19(27-4)18(15)26-3)17(23)13-22-10-8-14(9-11-22)20(24)28-5/h6-7,14H,8-13H2,1-5H3/p+1.
What are the key properties of methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 0.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8741851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).