1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C20H28IN5O — CID 111592834

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C20H27N5O.HI/c1-20(2,3)17-12-24-18(26-17)13-25-19(21-4)22-10-9-14-11-23-16-8-6-5-7-15(14)16;/h5-8,11-12,23H,9-10,13H2,1-4H3,(H2,21,22,25);1H
InChIKeyYOYUJIOOXRJXFM-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.98
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111592834) has the molecular formula C20H28IN5O and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111592834
Molecular FormulaC20H28IN5O
Molecular Weight481.38 g/mol
Exact Mass481.13
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C20H27N5O.HI/c1-20(2,3)17-12-24-18(26-17)13-25-19(21-4)22-10-9-14-11-23-16-8-6-5-7-15(14)16;/h5-8,11-12,23H,9-10,13H2,1-4H3,(H2,21,22,25);1H
InChIKeyYOYUJIOOXRJXFM-UHFFFAOYSA-N
XLogP3.98
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111984033
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111621081
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110996484
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111594796
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110997474
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111509738
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111594426
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584561
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111594797
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111594333

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111592834) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is YOYUJIOOXRJXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.HI/c1-20(2,3)17-12-24-18(26-17)13-25-19(21-4)22-10-9-14-11-23-16-8-6-5-7-15(14)16;/h5-8,11-12,23H,9-10,13H2,1-4H3,(H2,21,22,25);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111592834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).