2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

C19H22IN5O2 — CID 111980936

IUPAC2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccnc1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C19H21N5O2.HI/c1-20-19(22-10-11-25-17-8-5-9-21-13-17)23-12-16-14-26-18(24-16)15-6-3-2-4-7-15;/h2-9,13-14H,10-12H2,1H3,(H2,20,22,23);1H
InChIKeyLPEYVWJLNQTGAH-UHFFFAOYSA-N
MW479.32 g/mol
LogP3.10
Rot. Bonds7

About 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (PubChem CID 111980936) has the molecular formula C19H22IN5O2 and a molecular weight of 479.32 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
PubChem CID111980936
Molecular FormulaC19H22IN5O2
Molecular Weight479.32 g/mol
Exact Mass479.08
IUPAC Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccnc1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C19H21N5O2.HI/c1-20-19(22-10-11-25-17-8-5-9-21-13-17)23-12-16-14-26-18(24-16)15-6-3-2-4-7-15;/h2-9,13-14H,10-12H2,1H3,(H2,20,22,23);1H
InChIKeyLPEYVWJLNQTGAH-UHFFFAOYSA-N
XLogP3.10
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552747
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188
1-(3-methoxypropyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552788
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590173
1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111546323
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552495
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590527
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551841
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552846
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (CID 111980936) is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1cccnc1)NCc1coc(-c2ccccc2)n1.I.
What is the InChIKey of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The InChIKey is LPEYVWJLNQTGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2.HI/c1-20-19(22-10-11-25-17-8-5-9-21-13-17)23-12-16-14-26-18(24-16)15-6-3-2-4-7-15;/h2-9,13-14H,10-12H2,1H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide has a molecular weight of 479.32 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111980936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).