tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C19H31IN4O4 — CID 109466223

IUPACtert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H30N4O4.HI/c1-6-20-17(21-10-13-9-15(26-5)7-8-16(13)24)22-14-11-23(12-14)18(25)27-19(2,3)4;/h7-9,14,24H,6,10-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyYVVNBMKPVXHRQG-UHFFFAOYSA-N
MW506.39 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466223) has the molecular formula C19H31IN4O4 and a molecular weight of 506.39 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109466223
Molecular FormulaC19H31IN4O4
Molecular Weight506.39 g/mol
Exact Mass506.14
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H30N4O4.HI/c1-6-20-17(21-10-13-9-15(26-5)7-8-16(13)24)22-14-11-23(12-14)18(25)27-19(2,3)4;/h7-9,14,24H,6,10-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyYVVNBMKPVXHRQG-UHFFFAOYSA-N
XLogP2.69
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 3-[[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466681
1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111790874
tert-butyl 3-[[N-ethyl-N'-[(3-fluoro-4-hydroxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466204
tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465376
tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465564
tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465827
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466351
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111992803
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
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111792272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466223) is tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is YVVNBMKPVXHRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4.HI/c1-6-20-17(21-10-13-9-15(26-5)7-8-16(13)24)22-14-11-23(12-14)18(25)27-19(2,3)4;/h7-9,14,24H,6,10-12H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 2.69, 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-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).