1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

C19H26IN5O — CID 111341584

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C19H25N5O.HI/c1-14-15(2)25-18(23-14)13-22-19(20-3)21-10-6-11-24-12-9-16-7-4-5-8-17(16)24;/h4-5,7-9,12H,6,10-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyZOLMXEUHKGAFTH-UHFFFAOYSA-N
MW467.36 g/mol
LogP3.62
Rot. Bonds6

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111341584) has the molecular formula C19H26IN5O and a molecular weight of 467.36 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111341584
Molecular FormulaC19H26IN5O
Molecular Weight467.36 g/mol
Exact Mass467.12
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C19H25N5O.HI/c1-14-15(2)25-18(23-14)13-22-19(20-3)21-10-6-11-24-12-9-16-7-4-5-8-17(16)24;/h4-5,7-9,12H,6,10-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyZOLMXEUHKGAFTH-UHFFFAOYSA-N
XLogP3.62
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111594770
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111785276
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-(3-indol-1-ylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111341640
1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516391
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109430832
N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111341750
1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111341983
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide
CID 111233712
1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111766146

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (CID 111341584) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCCn1ccc2ccccc21)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is ZOLMXEUHKGAFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.HI/c1-14-15(2)25-18(23-14)13-22-19(20-3)21-10-6-11-24-12-9-16-7-4-5-8-17(16)24;/h4-5,7-9,12H,6,10-11,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 467.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111341584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).