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

C13H23BrIN3OS — CID 111236042

IUPAC2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(Br)s1)NC(C)COC.I
InChIInChI=1S/C13H22BrN3OS.HI/c1-4-15-13(17-10(2)9-18-3)16-8-7-11-5-6-12(14)19-11;/h5-6,10H,4,7-9H2,1-3H3,(H2,15,16,17);1H
InChIKeyDQAAFMHQJUKOFH-UHFFFAOYSA-N
MW476.22 g/mol
LogP3.26
Rot. Bonds7

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

2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111236042) has the molecular formula C13H23BrIN3OS and a molecular weight of 476.22 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111236042
Molecular FormulaC13H23BrIN3OS
Molecular Weight476.22 g/mol
Exact Mass474.98
IUPAC Name2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(Br)s1)NC(C)COC.I
InChIInChI=1S/C13H22BrN3OS.HI/c1-4-15-13(17-10(2)9-18-3)16-8-7-11-5-6-12(14)19-11;/h5-6,10H,4,7-9H2,1-3H3,(H2,15,16,17);1H
InChIKeyDQAAFMHQJUKOFH-UHFFFAOYSA-N
XLogP3.26
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.22
LogP ≤ 53.26
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-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110945243
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235936
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110973863
2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794312
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111794399
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111236990
1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111782969
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237835

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111236042) is 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCc1ccc(Br)s1)NC(C)COC.I.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is DQAAFMHQJUKOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3OS.HI/c1-4-15-13(17-10(2)9-18-3)16-8-7-11-5-6-12(14)19-11;/h5-6,10H,4,7-9H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 476.22 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111236042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).