tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate

C15H26N6O2 — CID 109466808

IUPACtert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCn1cccn1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N6O2/c1-15(2,3)23-14(22)20-10-12(11-20)19-13(16-4)17-7-9-21-8-5-6-18-21/h5-6,8,12H,7,9-11H2,1-4H3,(H2,16,17,19)
InChIKeyMEMOSCBWHXFDCV-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.67
Rot. Bonds4

About tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466808) has the molecular formula C15H26N6O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466808
Molecular FormulaC15H26N6O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Nametert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCn1cccn1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N6O2/c1-15(2,3)23-14(22)20-10-12(11-20)19-13(16-4)17-7-9-21-8-5-6-18-21/h5-6,8,12H,7,9-11H2,1-4H3,(H2,16,17,19)
InChIKeyMEMOSCBWHXFDCV-UHFFFAOYSA-N
XLogP0.67
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.67
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 N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111883489
tert-butyl 3-[[N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466089
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696
tert-butyl 3-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465490
tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467140
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-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466468
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466808) is tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCCn1cccn1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is MEMOSCBWHXFDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O2/c1-15(2,3)23-14(22)20-10-12(11-20)19-13(16-4)17-7-9-21-8-5-6-18-21/h5-6,8,12H,7,9-11H2,1-4H3,(H2,16,17,19).
What are the key properties of tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 0.67, 4 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-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).