1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide

C15H25IN6O — CID 111593787

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C15H24N6O.HI/c1-15(2,3)12-9-19-13(22-12)10-20-14(16-4)18-6-8-21-7-5-17-11-21;/h5,7,9,11H,6,8,10H2,1-4H3,(H2,16,18,20);1H
InChIKeyRCLSZGDTUDZQMR-UHFFFAOYSA-N
MW432.31 g/mol
LogP2.15
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111593787) has the molecular formula C15H25IN6O and a molecular weight of 432.31 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
PubChem CID111593787
Molecular FormulaC15H25IN6O
Molecular Weight432.31 g/mol
Exact Mass432.11
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C15H24N6O.HI/c1-15(2,3)12-9-19-13(22-12)10-20-14(16-4)18-6-8-21-7-5-17-11-21;/h5,7,9,11H,6,8,10H2,1-4H3,(H2,16,18,20);1H
InChIKeyRCLSZGDTUDZQMR-UHFFFAOYSA-N
XLogP2.15
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 52.15
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'}

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Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111594815
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111594291
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111593963
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111594796
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111595266
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111594797
1-(2-imidazol-1-ylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953407
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111595275
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 111594897
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111594770
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111594870
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111595749

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide (CID 111593787) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCn1ccnc1)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is RCLSZGDTUDZQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O.HI/c1-15(2,3)12-9-19-13(22-12)10-20-14(16-4)18-6-8-21-7-5-17-11-21;/h5,7,9,11H,6,8,10H2,1-4H3,(H2,16,18,20);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 432.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111593787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).