1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide

C20H28IN5O — CID 111785280

IUPAC1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(CC)no1)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C20H27N5O.HI/c1-3-17-14-18(26-24-17)15-23-20(21-4-2)22-11-7-12-25-13-10-16-8-5-6-9-19(16)25;/h5-6,8-10,13-14H,3-4,7,11-12,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyGZTIMZXTZQMADN-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.96
Rot. Bonds8

About 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111785280) has the molecular formula C20H28IN5O and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111785280
Molecular FormulaC20H28IN5O
Molecular Weight481.38 g/mol
Exact Mass481.13
IUPAC Name1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(CC)no1)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C20H27N5O.HI/c1-3-17-14-18(26-24-17)15-23-20(21-4-2)22-11-7-12-25-13-10-16-8-5-6-9-19(16)25;/h5-6,8-10,13-14H,3-4,7,11-12,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyGZTIMZXTZQMADN-UHFFFAOYSA-N
XLogP3.96
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.96
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-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585281
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111785276
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111341630
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111787655
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341050
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111341502
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111341380
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111781209
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341446
2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111341954
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585642
1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111341325

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide (CID 111785280) is 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(CC)no1)NCCCn1ccc2ccccc21.I.
What is the InChIKey of 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is GZTIMZXTZQMADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.HI/c1-3-17-14-18(26-24-17)15-23-20(21-4-2)22-11-7-12-25-13-10-16-8-5-6-9-19(16)25;/h5-6,8-10,13-14H,3-4,7,11-12,15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111785280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).