tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

C22H28FN5O3 — CID 109466376

IUPACtert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1ccc(Oc2cccnc2)c(F)c1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H28FN5O3/c1-22(2,3)31-21(29)28-13-16(14-28)27-20(24-4)26-11-15-7-8-19(18(23)10-15)30-17-6-5-9-25-12-17/h5-10,12,16H,11,13-14H2,1-4H3,(H2,24,26,27)
InChIKeyOSZFOEGTHBEACB-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466376) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466376
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Nametert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1ccc(Oc2cccnc2)c(F)c1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H28FN5O3/c1-22(2,3)31-21(29)28-13-16(14-28)27-20(24-4)26-11-15-7-8-19(18(23)10-15)30-17-6-5-9-25-12-17/h5-10,12,16H,11,13-14H2,1-4H3,(H2,24,26,27)
InChIKeyOSZFOEGTHBEACB-UHFFFAOYSA-N
XLogP3.30
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.30
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'}

Analyze tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465867
1-tert-butyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110964790
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466587
tert-butyl 3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465820
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466588
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228372
1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 110952626
tert-butyl 3-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467323
tert-butyl 3-[[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465460
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111846945
tert-butyl 3-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465555
tert-butyl 3-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109466376) is tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCc1ccc(Oc2cccnc2)c(F)c1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is OSZFOEGTHBEACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-22(2,3)31-21(29)28-13-16(14-28)27-20(24-4)26-11-15-7-8-19(18(23)10-15)30-17-6-5-9-25-12-17/h5-10,12,16H,11,13-14H2,1-4H3,(H2,24,26,27).
What are the key properties of tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).