2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide

C20H38IN5O — CID 109430052

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(C)(C)N1CC(C)CC(C)C1.I
InChIInChI=1S/C20H37N5O.HI/c1-8-21-19(22-10-18-24-16(4)17(5)26-18)23-13-20(6,7)25-11-14(2)9-15(3)12-25;/h14-15H,8-13H2,1-7H3,(H2,21,22,23);1H
InChIKeySZNZTUQBKYGEFZ-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.72
Rot. Bonds6

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide (PubChem CID 109430052) has the molecular formula C20H38IN5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
PubChem CID109430052
Molecular FormulaC20H38IN5O
Molecular Weight491.46 g/mol
Exact Mass491.21
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(C)(C)N1CC(C)CC(C)C1.I
InChIInChI=1S/C20H37N5O.HI/c1-8-21-19(22-10-18-24-16(4)17(5)26-18)23-13-20(6,7)25-11-14(2)9-15(3)12-25;/h14-15H,8-13H2,1-7H3,(H2,21,22,23);1H
InChIKeySZNZTUQBKYGEFZ-UHFFFAOYSA-N
XLogP3.72
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607315
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide
CID 109430892
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(3-methylcyclohexyl)methyl]guanidine
CID 109430605
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine
CID 109429763
1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707260
3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 109429881
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432418
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138265
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 109430031
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109431100
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559835
1-(2-cyclohexylethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111953360

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide (CID 109430052) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC(C)(C)N1CC(C)CC(C)C1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
The InChIKey is SZNZTUQBKYGEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.HI/c1-8-21-19(22-10-18-24-16(4)17(5)26-18)23-13-20(6,7)25-11-14(2)9-15(3)12-25;/h14-15H,8-13H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109430052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).