ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H32N4O5 — CID 111329854

IUPACethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2c(OC)cc(OC)cc2OC)CC1
InChIInChI=1S/C20H32N4O5/c1-6-29-20(25)24-9-7-14(8-10-24)23-19(21-2)22-13-16-17(27-4)11-15(26-3)12-18(16)28-5/h11-12,14H,6-10,13H2,1-5H3,(H2,21,22,23)
InChIKeyIOXBJMZEYFSXCI-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.00
Rot. Bonds7

About ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329854) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329854
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Nameethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2c(OC)cc(OC)cc2OC)CC1
InChIInChI=1S/C20H32N4O5/c1-6-29-20(25)24-9-7-14(8-10-24)23-19(21-2)22-13-16-17(27-4)11-15(26-3)12-18(16)28-5/h11-12,14H,6-10,13H2,1-5H3,(H2,21,22,23)
InChIKeyIOXBJMZEYFSXCI-UHFFFAOYSA-N
XLogP2.00
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-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 4-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327911
ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111330058
ethyl 4-[[N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838334
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329876
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111919835
ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327149
ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328859
ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329603
ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329544
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111329854) is ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCc2c(OC)cc(OC)cc2OC)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is IOXBJMZEYFSXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-6-29-20(25)24-9-7-14(8-10-24)23-19(21-2)22-13-16-17(27-4)11-15(26-3)12-18(16)28-5/h11-12,14H,6-10,13H2,1-5H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).