N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

C17H31IN4O — CID 111744100

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N/C)NCc2nc(C)c(C)o2)C1.I
InChIInChI=1S/C17H30N4O.HI/c1-6-14(7-2)15-8-9-21(11-15)17(18-5)19-10-16-20-12(3)13(4)22-16;/h14-15H,6-11H2,1-5H3,(H,18,19);1H
InChIKeyAPUPLFIKKDIUMN-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.74
Rot. Bonds5

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111744100) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111744100
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N/C)NCc2nc(C)c(C)o2)C1.I
InChIInChI=1S/C17H30N4O.HI/c1-6-14(7-2)15-8-9-21(11-15)17(18-5)19-10-16-20-12(3)13(4)22-16;/h14-15H,6-11H2,1-5H3,(H,18,19);1H
InChIKeyAPUPLFIKKDIUMN-UHFFFAOYSA-N
XLogP3.74
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111143968
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153219
N-(cyclopropylmethyl)-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744010
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111740072
N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743684
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743714
N-cyclopropyl-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743695
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184436
N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744096
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 109431216
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734214
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109429562

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111744100) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is CCC(CC)C1CCN(/C(=N/C)NCc2nc(C)c(C)o2)C1.I.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is APUPLFIKKDIUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-6-14(7-2)15-8-9-21(11-15)17(18-5)19-10-16-20-12(3)13(4)22-16;/h14-15H,6-11H2,1-5H3,(H,18,19);1H.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111744100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).