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

C22H33IN6O2 — CID 109466475

IUPACtert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C22H32N6O2.HI/c1-5-23-20(26-18-15-28(16-18)21(29)30-22(2,3)4)25-13-19-24-11-12-27(19)14-17-9-7-6-8-10-17;/h6-12,18H,5,13-16H2,1-4H3,(H2,23,25,26);1H
InChIKeyZBRPEIWWIHYYQH-UHFFFAOYSA-N
MW540.45 g/mol
LogP3.22
Rot. Bonds6

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

tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466475) has the molecular formula C22H33IN6O2 and a molecular weight of 540.45 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109466475
Molecular FormulaC22H33IN6O2
Molecular Weight540.45 g/mol
Exact Mass540.17
IUPAC Nametert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C22H32N6O2.HI/c1-5-23-20(26-18-15-28(16-18)21(29)30-22(2,3)4)25-13-19-24-11-12-27(19)14-17-9-7-6-8-10-17;/h6-12,18H,5,13-16H2,1-4H3,(H2,23,25,26);1H
InChIKeyZBRPEIWWIHYYQH-UHFFFAOYSA-N
XLogP3.22
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
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'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979203
tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466424
tert-butyl 3-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466351
tert-butyl 3-[[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466681
tert-butyl 3-[[N'-[(3-acetamidophenyl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465641
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466693
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-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467095
tert-butyl 3-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467467
tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465893
tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466475) is tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1nccn1Cc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is ZBRPEIWWIHYYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.HI/c1-5-23-20(26-18-15-28(16-18)21(29)30-22(2,3)4)25-13-19-24-11-12-27(19)14-17-9-7-6-8-10-17;/h6-12,18H,5,13-16H2,1-4H3,(H2,23,25,26);1H.
What are the key properties of tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).