ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate

C21H33N3O5 — CID 110994851

IUPACethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C21H33N3O5/c1-6-22-21(24-10-8-9-15(14-24)20(25)29-7-2)23-13-17-18(27-4)11-16(26-3)12-19(17)28-5/h11-12,15H,6-10,13-14H2,1-5H3,(H,22,23)
InChIKeyHFOKGRGYODZEFR-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.45
Rot. Bonds8

About ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994851) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110994851
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nameethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C21H33N3O5/c1-6-22-21(24-10-8-9-15(14-24)20(25)29-7-2)23-13-17-18(27-4)11-16(26-3)12-19(17)28-5/h11-12,15H,6-10,13-14H2,1-5H3,(H,22,23)
InChIKeyHFOKGRGYODZEFR-UHFFFAOYSA-N
XLogP2.45
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.45
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 ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-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-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255283
ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994047
ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994412
ethyl 1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994437
ethyl 1-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993592
ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993081
ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935
ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993182
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994587
ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993122

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate (CID 110994851) is ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is HFOKGRGYODZEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-6-22-21(24-10-8-9-15(14-24)20(25)29-7-2)23-13-17-18(27-4)11-16(26-3)12-19(17)28-5/h11-12,15H,6-10,13-14H2,1-5H3,(H,22,23).
What are the key properties of ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).