1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

C17H23BrIN3O2S — CID 111683229

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(Br)cs1)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C17H22BrN3O2S.HI/c1-12(23-16-7-5-4-6-15(16)22-3)9-20-17(19-2)21-10-14-8-13(18)11-24-14;/h4-8,11-12H,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyCLNZDRGMGJMRAF-UHFFFAOYSA-N
MW540.27 g/mol
LogP4.27
Rot. Bonds7

About 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111683229) has the molecular formula C17H23BrIN3O2S and a molecular weight of 540.27 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111683229
Molecular FormulaC17H23BrIN3O2S
Molecular Weight540.27 g/mol
Exact Mass538.97
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(Br)cs1)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C17H22BrN3O2S.HI/c1-12(23-16-7-5-4-6-15(16)22-3)9-20-17(19-2)21-10-14-8-13(18)11-24-14;/h4-8,11-12H,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyCLNZDRGMGJMRAF-UHFFFAOYSA-N
XLogP4.27
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.27
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111503189
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111683452
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111682593
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682413
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111683205
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682454
1-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502911
1-[2-(2-methoxyphenoxy)propyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111682605
1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181495
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111682632
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111683400

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111683229) is 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cc(Br)cs1)NCC(C)Oc1ccccc1OC.I.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is CLNZDRGMGJMRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S.HI/c1-12(23-16-7-5-4-6-15(16)22-3)9-20-17(19-2)21-10-14-8-13(18)11-24-14;/h4-8,11-12H,9-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 540.27 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111683229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).