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

C20H31N5O3 — CID 109465666

IUPACtert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N5O3/c1-20(2,3)28-19(27)25-12-16(13-25)23-18(21-4)22-11-14-7-9-15(10-8-14)17(26)24(5)6/h7-10,16H,11-13H2,1-6H3,(H2,21,22,23)
InChIKeyBFRTZDMSJUPUEX-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.67
Rot. Bonds4

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

tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465666) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465666
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Nametert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N5O3/c1-20(2,3)28-19(27)25-12-16(13-25)23-18(21-4)22-11-14-7-9-15(10-8-14)17(26)24(5)6/h7-10,16H,11-13H2,1-6H3,(H2,21,22,23)
InChIKeyBFRTZDMSJUPUEX-UHFFFAOYSA-N
XLogP1.67
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.67
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-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465346
tert-butyl 3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466282
tert-butyl 3-[[N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466183
tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111873615
tert-butyl 3-[[N'-methyl-N-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466341
tert-butyl 3-[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467156
tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465442
tert-butyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466207
tert-butyl 3-[[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465686
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466588
tert-butyl 3-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466665
tert-butyl 3-[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467181

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109465666) is tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is BFRTZDMSJUPUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-20(2,3)28-19(27)25-12-16(13-25)23-18(21-4)22-11-14-7-9-15(10-8-14)17(26)24(5)6/h7-10,16H,11-13H2,1-6H3,(H2,21,22,23).
What are the key properties of tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).