tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

C20H32N4O4 — CID 109466004

IUPACtert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCOc1ccc(CN/C(=N\C)NC2CN(C(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C20H32N4O4/c1-7-27-16-9-8-14(10-17(16)26-6)11-22-18(21-5)23-15-12-24(13-15)19(25)28-20(2,3)4/h8-10,15H,7,11-13H2,1-6H3,(H2,21,22,23)
InChIKeyOTQKXLIKYQOFBA-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.38
Rot. Bonds6

About tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466004) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466004
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nametert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCOc1ccc(CN/C(=N\C)NC2CN(C(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C20H32N4O4/c1-7-27-16-9-8-14(10-17(16)26-6)11-22-18(21-5)23-15-12-24(13-15)19(25)28-20(2,3)4/h8-10,15H,7,11-13H2,1-6H3,(H2,21,22,23)
InChIKeyOTQKXLIKYQOFBA-UHFFFAOYSA-N
XLogP2.38
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.38
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'}

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Related Compounds

tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465867
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466588
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-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467323
tert-butyl 3-[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467156
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465666
tert-butyl 3-[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465430
tert-butyl 3-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466665
tert-butyl 3-[[N'-methyl-N-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466341
tert-butyl 3-[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467181
tert-butyl 3-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109466004) is tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is CCOc1ccc(CN/C(=N\C)NC2CN(C(=O)OC(C)(C)C)C2)cc1OC.
What is the InChIKey of tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is OTQKXLIKYQOFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-7-27-16-9-8-14(10-17(16)26-6)11-22-18(21-5)23-15-12-24(13-15)19(25)28-20(2,3)4/h8-10,15H,7,11-13H2,1-6H3,(H2,21,22,23).
What are the key properties of tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.38, 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-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).