ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate

C16H26N4O4 — CID 111819942

IUPACethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)(O)c2ccco2)CC1
InChIInChI=1S/C16H26N4O4/c1-3-23-15(21)20-8-6-12(7-9-20)19-14(17)18-11-16(2,22)13-5-4-10-24-13/h4-5,10,12,22H,3,6-9,11H2,1-2H3,(H3,17,18,19)
InChIKeyAPDZVXAHZQJWLG-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.01
Rot. Bonds5

About ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111819942) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111819942
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Nameethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)(O)c2ccco2)CC1
InChIInChI=1S/C16H26N4O4/c1-3-23-15(21)20-8-6-12(7-9-20)19-14(17)18-11-16(2,22)13-5-4-10-24-13/h4-5,10,12,22H,3,6-9,11H2,1-2H3,(H3,17,18,19)
InChIKeyAPDZVXAHZQJWLG-UHFFFAOYSA-N
XLogP1.01
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]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'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111823829
ethyl 4-[[N'-[2-(4-ethylphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111859831
ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111096287
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
ethyl 4-[[N'-[2-(4-tert-butylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032394
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111805151
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110056916
ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111046035
ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038926
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111819942) is ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC(C)(O)c2ccco2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is APDZVXAHZQJWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-3-23-15(21)20-8-6-12(7-9-20)19-14(17)18-11-16(2,22)13-5-4-10-24-13/h4-5,10,12,22H,3,6-9,11H2,1-2H3,(H3,17,18,19).
What are the key properties of ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111819942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).