tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C23H37IN4O4 — CID 109465831

IUPACtert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ccc(COC2CCOCC2)cc1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C23H36N4O4.HI/c1-23(2,3)31-22(28)27-14-19(15-27)26-21(24-4)25-13-17-5-7-18(8-6-17)16-30-20-9-11-29-12-10-20;/h5-8,19-20H,9-16H2,1-4H3,(H2,24,25,26);1H
InChIKeyMQKZRHHCNNGISL-UHFFFAOYSA-N
MW560.48 g/mol
LogP3.28
Rot. Bonds6

About tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465831) has the molecular formula C23H37IN4O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109465831
Molecular FormulaC23H37IN4O4
Molecular Weight560.48 g/mol
Exact Mass560.19
IUPAC Nametert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ccc(COC2CCOCC2)cc1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C23H36N4O4.HI/c1-23(2,3)31-22(28)27-14-19(15-27)26-21(24-4)25-13-17-5-7-18(8-6-17)16-30-20-9-11-29-12-10-20;/h5-8,19-20H,9-16H2,1-4H3,(H2,24,25,26);1H
InChIKeyMQKZRHHCNNGISL-UHFFFAOYSA-N
XLogP3.28
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 53.28
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'}

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Related Compounds

tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465442
tert-butyl 3-[[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465686
tert-butyl 3-[[N'-methyl-N-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466445
tert-butyl 3-[[N'-methyl-N-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466341
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465666
tert-butyl 3-[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467156
tert-butyl 3-[[N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466183
tert-butyl 3-[[N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465346
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466587
tert-butyl 3-[[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465460
tert-butyl 3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466282
tert-butyl 3-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465831) is tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCc1ccc(COC2CCOCC2)cc1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is MQKZRHHCNNGISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4.HI/c1-23(2,3)31-22(28)27-14-19(15-27)26-21(24-4)25-13-17-5-7-18(8-6-17)16-30-20-9-11-29-12-10-20;/h5-8,19-20H,9-16H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 3.28, 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'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).