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

C22H32N6O2 — CID 109467432

IUPACtert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1cccc(Cn2ccnc2C)c1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N6O2/c1-16-24-9-10-27(16)13-18-8-6-7-17(11-18)12-25-20(23-5)26-19-14-28(15-19)21(29)30-22(2,3)4/h6-11,19H,12-15H2,1-5H3,(H2,23,25,26)
InChIKeySKIYGEROJOQFQU-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.52
Rot. Bonds5

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

tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109467432) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109467432
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Nametert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1cccc(Cn2ccnc2C)c1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N6O2/c1-16-24-9-10-27(16)13-18-8-6-7-17(11-18)12-25-20(23-5)26-19-14-28(15-19)21(29)30-22(2,3)4/h6-11,19H,12-15H2,1-5H3,(H2,23,25,26)
InChIKeySKIYGEROJOQFQU-UHFFFAOYSA-N
XLogP2.52
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.52
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-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465820
tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466424
tert-butyl 3-[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467181
tert-butyl 3-[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465430
tert-butyl 3-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467323
tert-butyl 3-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466665
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913952
tert-butyl 3-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465807
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466588
tert-butyl 3-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465555
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466587
ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109467432) is tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCc1cccc(Cn2ccnc2C)c1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is SKIYGEROJOQFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-16-24-9-10-27(16)13-18-8-6-7-17(11-18)12-25-20(23-5)26-19-14-28(15-19)21(29)30-22(2,3)4/h6-11,19H,12-15H2,1-5H3,(H2,23,25,26).
What are the key properties of tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 2.52, 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'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109467432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).