ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C20H31N3O4 — CID 111155884

IUPACethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCOc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H31N3O4/c1-4-26-19(24)16-10-13-23(14-11-16)20(21-2)22-12-5-15-27-18-8-6-17(25-3)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3,(H,21,22)
InChIKeyQFFGIYNHPSQASI-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.31
Rot. Bonds8

About ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155884) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111155884
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nameethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCOc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H31N3O4/c1-4-26-19(24)16-10-13-23(14-11-16)20(21-2)22-12-5-15-27-18-8-6-17(25-3)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3,(H,21,22)
InChIKeyQFFGIYNHPSQASI-UHFFFAOYSA-N
XLogP2.31
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]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-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
ethyl 1-[N-[2-(4-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157931
ethyl 1-[N'-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155058
methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211
ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155851
ethyl 1-[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155227
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993602
ethyl 1-[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157375
methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252521
ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155056
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111155884) is ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCCOc2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is QFFGIYNHPSQASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-4-26-19(24)16-10-13-23(14-11-16)20(21-2)22-12-5-15-27-18-8-6-17(25-3)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3,(H,21,22).
What are the key properties of ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).