tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C20H35IN6O2 — CID 109466703

IUPACtert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N\C)NC2CN(C(=O)OC(C)(C)C)C2)cn1.I
InChIInChI=1S/C20H34N6O2.HI/c1-7-25(8-2)17-10-9-15(11-22-17)12-23-18(21-6)24-16-13-26(14-16)19(27)28-20(3,4)5;/h9-11,16H,7-8,12-14H2,1-6H3,(H2,21,23,24);1H
InChIKeyMCFFMXSHPCWPCZ-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.83
Rot. Bonds6

About tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466703) has the molecular formula C20H35IN6O2 and a molecular weight of 518.44 g/mol. Its IUPAC name is tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109466703
Molecular FormulaC20H35IN6O2
Molecular Weight518.44 g/mol
Exact Mass518.19
IUPAC Nametert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N\C)NC2CN(C(=O)OC(C)(C)C)C2)cn1.I
InChIInChI=1S/C20H34N6O2.HI/c1-7-25(8-2)17-10-9-15(11-22-17)12-23-18(21-6)24-16-13-26(14-16)19(27)28-20(3,4)5;/h9-11,16H,7-8,12-14H2,1-6H3,(H2,21,23,24);1H
InChIKeyMCFFMXSHPCWPCZ-UHFFFAOYSA-N
XLogP2.83
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.83
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-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467221
tert-butyl 3-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466665
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465666
tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885063
tert-butyl 3-[[N'-methyl-N-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466341
tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465867
tert-butyl 3-[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467156
tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887139
tert-butyl 3-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467323
N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382651
tert-butyl 3-[[N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465346
tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466004

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466703) is tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN(CC)c1ccc(CN/C(=N\C)NC2CN(C(=O)OC(C)(C)C)C2)cn1.I.
What is the InChIKey of tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is MCFFMXSHPCWPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2.HI/c1-7-25(8-2)17-10-9-15(11-22-17)12-23-18(21-6)24-16-13-26(14-16)19(27)28-20(3,4)5;/h9-11,16H,7-8,12-14H2,1-6H3,(H2,21,23,24);1H.
What are the key properties of tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.83, 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-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).