methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate

C20H31N3O5 — CID 111252923

IUPACmethyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H31N3O5/c1-21-20(23-12-9-15(10-13-23)19(24)28-5)22-11-8-14-6-7-16(25-2)18(27-4)17(14)26-3/h6-7,15H,8-13H2,1-5H3,(H,21,22)
InChIKeyMXCNRILFFSJNSF-UHFFFAOYSA-N
MW393.48 g/mol
LogP1.72
Rot. Bonds7

About methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252923) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111252923
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Namemethyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H31N3O5/c1-21-20(23-12-9-15(10-13-23)19(24)28-5)22-11-8-14-6-7-16(25-2)18(27-4)17(14)26-3/h6-7,15H,8-13H2,1-5H3,(H,21,22)
InChIKeyMXCNRILFFSJNSF-UHFFFAOYSA-N
XLogP1.72
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-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

ethyl 1-[N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157750
N',3,5-trimethyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 111154285
N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111743750
ethyl 1-[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156073
4-(2-methoxyphenyl)-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111133606
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585
4-(4-fluorophenyl)-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111165722
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252147
6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269024
methyl 1-[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253565
methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252322
methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255198

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111252923) is methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(/NCCc1ccc(OC)c(OC)c1OC)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is MXCNRILFFSJNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-21-20(23-12-9-15(10-13-23)19(24)28-5)22-11-8-14-6-7-16(25-2)18(27-4)17(14)26-3/h6-7,15H,8-13H2,1-5H3,(H,21,22).
What are the key properties of methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).