methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate

C18H27N3O3 — CID 111252649

IUPACmethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCOc1ccccc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H27N3O3/c1-3-19-18(20-11-14-24-16-7-5-4-6-8-16)21-12-9-15(10-13-21)17(22)23-2/h4-8,15H,3,9-14H2,1-2H3,(H,19,20)
InChIKeyITRMEUUORXBCEY-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.92
Rot. Bonds6

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

methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252649) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111252649
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCOc1ccccc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H27N3O3/c1-3-19-18(20-11-14-24-16-7-5-4-6-8-16)21-12-9-15(10-13-21)17(22)23-2/h4-8,15H,3,9-14H2,1-2H3,(H,19,20)
InChIKeyITRMEUUORXBCEY-UHFFFAOYSA-N
XLogP1.92
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 1-[N-ethyl-N'-(2-phenoxyethyl)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

methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
methyl 1-[N-ethyl-N'-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252691
ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163475
methyl 1-[N'-[3-(benzylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253571
methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211
methyl 1-[N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254809
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
methyl 1-[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254315
methyl 1-[N'-[2-(2-ethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254846
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252943
methyl 1-[N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254937

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate (CID 111252649) is methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCOc1ccccc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ITRMEUUORXBCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-19-18(20-11-14-24-16-7-5-4-6-8-16)21-12-9-15(10-13-21)17(22)23-2/h4-8,15H,3,9-14H2,1-2H3,(H,19,20).
What are the key properties of methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).