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

C22H22IN5O — CID 111980770

IUPAC2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCc1ccnc2ccccc12.I
InChIInChI=1S/C22H21N5O.HI/c1-23-22(25-13-17-11-12-24-20-10-6-5-9-19(17)20)26-14-18-15-28-21(27-18)16-7-3-2-4-8-16;/h2-12,15H,13-14H2,1H3,(H2,23,25,26);1H
InChIKeyALCYDQMBGKIEGF-UHFFFAOYSA-N
MW499.36 g/mol
LogP4.37
Rot. Bonds5

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

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide (PubChem CID 111980770) has the molecular formula C22H22IN5O and a molecular weight of 499.36 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
PubChem CID111980770
Molecular FormulaC22H22IN5O
Molecular Weight499.36 g/mol
Exact Mass499.09
IUPAC Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCc1ccnc2ccccc12.I
InChIInChI=1S/C22H21N5O.HI/c1-23-22(25-13-17-11-12-24-20-10-6-5-9-19(17)20)26-14-18-15-28-21(27-18)16-7-3-2-4-8-16;/h2-12,15H,13-14H2,1H3,(H2,23,25,26);1H
InChIKeyALCYDQMBGKIEGF-UHFFFAOYSA-N
XLogP4.37
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.37
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-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553305
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552846
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 75425227
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553678
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111552389
1-(furan-2-ylmethyl)-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111751892
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553876
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552518
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553432
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551838

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide (CID 111980770) is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1coc(-c2ccccc2)n1)NCc1ccnc2ccccc12.I.
What is the InChIKey of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The InChIKey is ALCYDQMBGKIEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O.HI/c1-23-22(25-13-17-11-12-24-20-10-6-5-9-19(17)20)26-14-18-15-28-21(27-18)16-7-3-2-4-8-16;/h2-12,15H,13-14H2,1H3,(H2,23,25,26);1H.
What are the key properties of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide has a molecular weight of 499.36 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111980770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).