1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

C14H25BrIN3OS — CID 111607156

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCCc1ccc(Br)s1.I
InChIInChI=1S/C14H24BrN3OS.HI/c1-5-16-13(18-10-14(2,3)19-4)17-9-8-11-6-7-12(15)20-11;/h6-7H,5,8-10H2,1-4H3,(H2,16,17,18);1H
InChIKeyCAMLXMIQKITTLS-UHFFFAOYSA-N
MW490.25 g/mol
LogP3.65
Rot. Bonds7

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (PubChem CID 111607156) has the molecular formula C14H25BrIN3OS and a molecular weight of 490.25 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
PubChem CID111607156
Molecular FormulaC14H25BrIN3OS
Molecular Weight490.25 g/mol
Exact Mass488.99
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCCc1ccc(Br)s1.I
InChIInChI=1S/C14H24BrN3OS.HI/c1-5-16-13(18-10-14(2,3)19-4)17-9-8-11-6-7-12(15)20-11;/h6-7H,5,8-10H2,1-4H3,(H2,16,17,18);1H
InChIKeyCAMLXMIQKITTLS-UHFFFAOYSA-N
XLogP3.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.25
LogP ≤ 53.65
H-Bond Donors ≤ 52
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-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110973863
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111657965
2-[[[2-(5-bromothiophen-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111384311
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111607700
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110941652
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111605955
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111606212
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608284
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605564
1-ethyl-3-(2-methoxyethyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606699
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643821
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111607352

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (CID 111607156) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCCc1ccc(Br)s1.I.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The InChIKey is CAMLXMIQKITTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3OS.HI/c1-5-16-13(18-10-14(2,3)19-4)17-9-8-11-6-7-12(15)20-11;/h6-7H,5,8-10H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide has a molecular weight of 490.25 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111607156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).