methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C17H29N3O3 — CID 109391912

IUPACmethyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCC1=CCOCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H29N3O3/c1-3-18-17(19-9-4-14-7-12-23-13-8-14)20-10-5-15(6-11-20)16(21)22-2/h7,15H,3-6,8-13H2,1-2H3,(H,18,19)
InChIKeyZZGNYXQMMANHDU-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.57
Rot. Bonds5

About methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 109391912) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID109391912
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Namemethyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCC1=CCOCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H29N3O3/c1-3-18-17(19-9-4-14-7-12-23-13-8-14)20-10-5-15(6-11-20)16(21)22-2/h7,15H,3-6,8-13H2,1-2H3,(H,18,19)
InChIKeyZZGNYXQMMANHDU-UHFFFAOYSA-N
XLogP1.57
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]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

N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 109392432
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide
CID 109395042
4-benzyl-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109391521
3-(diethylamino)-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 109393964
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395607
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 109395668
methyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252569
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254576
4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109414750
methyl 1-[N'-[2-(2,4-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255311
methyl 1-[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253399

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 109391912) is methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCC1=CCOCC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ZZGNYXQMMANHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-3-18-17(19-9-4-14-7-12-23-13-8-14)20-10-5-15(6-11-20)16(21)22-2/h7,15H,3-6,8-13H2,1-2H3,(H,18,19).
What are the key properties of methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 109391912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).