tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C19H35IN6O2 — CID 109466951

IUPACtert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H34N6O2.HI/c1-8-15-14(16(9-2)24(7)23-15)10-21-17(20-6)22-13-11-25(12-13)18(26)27-19(3,4)5;/h13H,8-12H2,1-7H3,(H2,20,21,22);1H
InChIKeyJLBUXBZQFPOFAN-UHFFFAOYSA-N
MW506.43 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466951) has the molecular formula C19H35IN6O2 and a molecular weight of 506.43 g/mol. Its IUPAC name is tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109466951
Molecular FormulaC19H35IN6O2
Molecular Weight506.43 g/mol
Exact Mass506.19
IUPAC Nametert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H34N6O2.HI/c1-8-15-14(16(9-2)24(7)23-15)10-21-17(20-6)22-13-11-25(12-13)18(26)27-19(3,4)5;/h13H,8-12H2,1-7H3,(H2,20,21,22);1H
InChIKeyJLBUXBZQFPOFAN-UHFFFAOYSA-N
XLogP2.45
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.45
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 109405334
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 109401895
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-[(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'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465921
tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466461
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109405582
tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466703
tert-butyl 3-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 109405342
tert-butyl 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]azetidine-1-carboxylate;hydroiodide
CID 109466629
1-(1-cyclohexylpiperidin-3-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine
CID 109405787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466951) is tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is JLBUXBZQFPOFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2.HI/c1-8-15-14(16(9-2)24(7)23-15)10-21-17(20-6)22-13-11-25(12-13)18(26)27-19(3,4)5;/h13H,8-12H2,1-7H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.45, 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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).