tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C19H33IN6O2 — CID 109466693

IUPACtert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H32N6O2.HI/c1-7-20-17(21-11-14-9-8-10-16(22-14)24(5)6)23-15-12-25(13-15)18(26)27-19(2,3)4;/h8-10,15H,7,11-13H2,1-6H3,(H2,20,21,23);1H
InChIKeyWHYROIMBXYUYES-UHFFFAOYSA-N
MW504.42 g/mol
LogP2.44
Rot. Bonds5

About tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466693) has the molecular formula C19H33IN6O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109466693
Molecular FormulaC19H33IN6O2
Molecular Weight504.42 g/mol
Exact Mass504.17
IUPAC Nametert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H32N6O2.HI/c1-7-20-17(21-11-14-9-8-10-16(22-14)24(5)6)23-15-12-25(13-15)18(26)27-19(2,3)4;/h8-10,15H,7,11-13H2,1-6H3,(H2,20,21,23);1H
InChIKeyWHYROIMBXYUYES-UHFFFAOYSA-N
XLogP2.44
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 52.44
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-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
CID 109405486
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 109401890
tert-butyl 3-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466351
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109404902
tert-butyl 3-[[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466681
tert-butyl 3-[[N'-[(3-acetamidophenyl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465641
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109405377
tert-butyl 3-[[N'-[(1-benzylimidazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466475
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
1-(1-cyclopropylpiperidin-4-yl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109404847
tert-butyl 4-[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 109394785

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466693) is tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1cccc(N(C)C)n1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is WHYROIMBXYUYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2.HI/c1-7-20-17(21-11-14-9-8-10-16(22-14)24(5)6)23-15-12-25(13-15)18(26)27-19(2,3)4;/h8-10,15H,7,11-13H2,1-6H3,(H2,20,21,23);1H.
What are the key properties of tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 2.44, 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'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).