ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide

C18H24IN3O3 — CID 111859518

IUPACethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide
SMILESCCOC(=O)c1ccc(CN/C(=N/Cc2ccccc2)N(C)C)o1.I
InChIInChI=1S/C18H23N3O3.HI/c1-4-23-17(22)16-11-10-15(24-16)13-20-18(21(2)3)19-12-14-8-6-5-7-9-14;/h5-11H,4,12-13H2,1-3H3,(H,19,20);1H
InChIKeyCHEMNECUDLMMID-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.28
Rot. Bonds6

About ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide

ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide (PubChem CID 111859518) has the molecular formula C18H24IN3O3 and a molecular weight of 457.31 g/mol. Its IUPAC name is ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide
PubChem CID111859518
Molecular FormulaC18H24IN3O3
Molecular Weight457.31 g/mol
Exact Mass457.09
IUPAC Nameethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide
SMILESCCOC(=O)c1ccc(CN/C(=N/Cc2ccccc2)N(C)C)o1.I
InChIInChI=1S/C18H23N3O3.HI/c1-4-23-17(22)16-11-10-15(24-16)13-20-18(21(2)3)19-12-14-8-6-5-7-9-14;/h5-11H,4,12-13H2,1-3H3,(H,19,20);1H
InChIKeyCHEMNECUDLMMID-UHFFFAOYSA-N
XLogP3.28
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.28
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': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide 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'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111025673
2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111580768
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
ethyl 5-[[(1-phenylcyclopropanecarbonyl)amino]methyl]furan-2-carboxylate
CID 71976289
ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
CID 71976282
methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063870
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 111048456
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
ethyl 5-[[(3-benzyl-1,2-oxazole-5-carbonyl)amino]methyl]furan-2-carboxylate
CID 42169756
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide?
The IUPAC name of ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide (CID 111859518) is ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide?
The canonical SMILES for ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide is CCOC(=O)c1ccc(CN/C(=N/Cc2ccccc2)N(C)C)o1.I.
What is the InChIKey of ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide?
The InChIKey is CHEMNECUDLMMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.HI/c1-4-23-17(22)16-11-10-15(24-16)13-20-18(21(2)3)19-12-14-8-6-5-7-9-14;/h5-11H,4,12-13H2,1-3H3,(H,19,20);1H.
What are the key properties of ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide?
ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide has a molecular weight of 457.31 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide is sourced from PubChem (CID 111859518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).