tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

C22H32N6O2 — CID 109466424

IUPACtert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1nccn1CCc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N6O2/c1-22(2,3)30-21(29)28-15-18(16-28)26-20(23-4)25-14-19-24-11-13-27(19)12-10-17-8-6-5-7-9-17/h5-9,11,13,18H,10,12,14-16H2,1-4H3,(H2,23,25,26)
InChIKeyRBUFLYWFUHPZRB-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.41
Rot. Bonds6

About tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466424) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466424
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Nametert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1nccn1CCc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N6O2/c1-22(2,3)30-21(29)28-15-18(16-28)26-20(23-4)25-14-19-24-11-13-27(19)12-10-17-8-6-5-7-9-17/h5-9,11,13,18H,10,12,14-16H2,1-4H3,(H2,23,25,26)
InChIKeyRBUFLYWFUHPZRB-UHFFFAOYSA-N
XLogP2.41
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.41
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'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467432
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'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466088
tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466475
tert-butyl 3-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465555
tert-butyl 3-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467323
tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465939
tert-butyl 3-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466665
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-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465652
tert-butyl 3-[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467181
tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466424) is tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCc1nccn1CCc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is RBUFLYWFUHPZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-22(2,3)30-21(29)28-15-18(16-28)26-20(23-4)25-14-19-24-11-13-27(19)12-10-17-8-6-5-7-9-17/h5-9,11,13,18H,10,12,14-16H2,1-4H3,(H2,23,25,26).
What are the key properties of tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 2.41, 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-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).