tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate

C14H25N7O2 — CID 109465590

IUPACtert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1ncnn1C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25N7O2/c1-14(2,3)23-13(22)21-7-10(8-21)19-12(15-4)16-6-11-17-9-18-20(11)5/h9-10H,6-8H2,1-5H3,(H2,15,16,19)
InChIKeyKCNDKWDLBIFRNQ-UHFFFAOYSA-N
MW323.40 g/mol
LogP0.10
Rot. Bonds3

About tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465590) has the molecular formula C14H25N7O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465590
Molecular FormulaC14H25N7O2
Molecular Weight323.40 g/mol
Exact Mass323.21
IUPAC Nametert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCc1ncnn1C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25N7O2/c1-14(2,3)23-13(22)21-7-10(8-21)19-12(15-4)16-6-11-17-9-18-20(11)5/h9-10H,6-8H2,1-5H3,(H2,15,16,19)
InChIKeyKCNDKWDLBIFRNQ-UHFFFAOYSA-N
XLogP0.10
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466424
tert-butyl 3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467290
tert-butyl 3-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465555
tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466951
tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466808
tert-butyl 3-[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467156
tert-butyl 3-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467323
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465666
tert-butyl 3-[[N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467407
tert-butyl 3-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466665
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
tert-butyl 3-[[N'-methyl-N-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109465590) is tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCc1ncnn1C)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is KCNDKWDLBIFRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N7O2/c1-14(2,3)23-13(22)21-7-10(8-21)19-12(15-4)16-6-11-17-9-18-20(11)5/h9-10H,6-8H2,1-5H3,(H2,15,16,19).
What are the key properties of tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).