tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

C18H26F2N4O3 — CID 109465652

IUPACtert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1ccccc1OC(F)F)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26F2N4O3/c1-18(2,3)27-17(25)24-10-13(11-24)23-16(21-4)22-9-12-7-5-6-8-14(12)26-15(19)20/h5-8,13,15H,9-11H2,1-4H3,(H2,21,22,23)
InChIKeyMHMDLIITQLQEMO-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465652) has the molecular formula C18H26F2N4O3 and a molecular weight of 384.43 g/mol. Its IUPAC name is tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465652
Molecular FormulaC18H26F2N4O3
Molecular Weight384.43 g/mol
Exact Mass384.20
IUPAC Nametert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1ccccc1OC(F)F)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26F2N4O3/c1-18(2,3)27-17(25)24-10-13(11-24)23-16(21-4)22-9-12-7-5-6-8-14(12)26-15(19)20/h5-8,13,15H,9-11H2,1-4H3,(H2,21,22,23)
InChIKeyMHMDLIITQLQEMO-UHFFFAOYSA-N
XLogP2.57
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466134
tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467483
tert-butyl 3-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466088
N-cyclohexyl-2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111865007
tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466424
tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465590
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465666
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466588
tert-butyl 3-[[N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467407
tert-butyl 3-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465555
tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465867
tert-butyl 4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111215963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109465652) is tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCc1ccccc1OC(F)F)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is MHMDLIITQLQEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O3/c1-18(2,3)27-17(25)24-10-13(11-24)23-16(21-4)22-9-12-7-5-6-8-14(12)26-15(19)20/h5-8,13,15H,9-11H2,1-4H3,(H2,21,22,23).
What are the key properties of tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).