1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C15H28IN5O — CID 109429562

IUPAC1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C)c(C)o1)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C15H27N5O.HI/c1-10-11(2)21-14(19-10)9-18-15(16-3)17-8-13(20(4)5)12-6-7-12;/h12-13H,6-9H2,1-5H3,(H2,16,17,18);1H
InChIKeyRYTFPEPPAMLJAC-UHFFFAOYSA-N
MW421.33 g/mol
LogP1.91
Rot. Bonds6

About 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109429562) has the molecular formula C15H28IN5O and a molecular weight of 421.33 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109429562
Molecular FormulaC15H28IN5O
Molecular Weight421.33 g/mol
Exact Mass421.13
IUPAC Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C)c(C)o1)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C15H27N5O.HI/c1-10-11(2)21-14(19-10)9-18-15(16-3)17-8-13(20(4)5)12-6-7-12;/h12-13H,6-9H2,1-5H3,(H2,16,17,18);1H
InChIKeyRYTFPEPPAMLJAC-UHFFFAOYSA-N
XLogP1.91
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 51.91
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

1-[2-[cyclopropyl(methyl)amino]propyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109428423
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 109431216
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951980
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430775
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide
CID 109429468
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 109432193
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900559
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359913
1-[(4-butylcyclohexyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428534
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257605
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342821

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 109429562) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1nc(C)c(C)o1)NCC(C1CC1)N(C)C.I.
What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RYTFPEPPAMLJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O.HI/c1-10-11(2)21-14(19-10)9-18-15(16-3)17-8-13(20(4)5)12-6-7-12;/h12-13H,6-9H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 421.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109429562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).