tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C17H28IN5O4 — CID 109465893

IUPACtert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)o1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C17H27N5O4.HI/c1-5-19-15(20-8-12-6-7-13(25-12)14(18)23)21-11-9-22(10-11)16(24)26-17(2,3)4;/h6-7,11H,5,8-10H2,1-4H3,(H2,18,23)(H2,19,20,21);1H
InChIKeyNCLSPEKQHXLUFW-UHFFFAOYSA-N
MW493.35 g/mol
LogP1.67
Rot. Bonds5

About tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465893) has the molecular formula C17H28IN5O4 and a molecular weight of 493.35 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109465893
Molecular FormulaC17H28IN5O4
Molecular Weight493.35 g/mol
Exact Mass493.12
IUPAC Nametert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)o1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C17H27N5O4.HI/c1-5-19-15(20-8-12-6-7-13(25-12)14(18)23)21-11-9-22(10-11)16(24)26-17(2,3)4;/h6-7,11H,5,8-10H2,1-4H3,(H2,18,23)(H2,19,20,21);1H
InChIKeyNCLSPEKQHXLUFW-UHFFFAOYSA-N
XLogP1.67
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 51.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 3-[[N-ethyl-N'-[(3-fluoro-4-hydroxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466204
tert-butyl 3-[[N'-[(3-acetamidophenyl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465641
tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467492
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466681
tert-butyl 3-[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466028
tert-butyl 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466223
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465352
tert-butyl 3-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467095
tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466693
tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465893) is tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)o1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is NCLSPEKQHXLUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4.HI/c1-5-19-15(20-8-12-6-7-13(25-12)14(18)23)21-11-9-22(10-11)16(24)26-17(2,3)4;/h6-7,11H,5,8-10H2,1-4H3,(H2,18,23)(H2,19,20,21);1H.
What are the key properties of tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 493.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).