1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H23ClIN3O2S — CID 111940446

IUPAC1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NCc2ccsc2)cc1OC.I
InChIInChI=1S/C17H22ClN3O2S.HI/c1-4-23-16-14(18)7-13(8-15(16)22-3)10-21-17(19-2)20-9-12-5-6-24-11-12;/h5-8,11H,4,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyWPHZIPVDGBDZOI-UHFFFAOYSA-N
MW495.81 g/mol
LogP4.29
Rot. Bonds7

About 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940446) has the molecular formula C17H23ClIN3O2S and a molecular weight of 495.81 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940446
Molecular FormulaC17H23ClIN3O2S
Molecular Weight495.81 g/mol
Exact Mass495.02
IUPAC Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NCc2ccsc2)cc1OC.I
InChIInChI=1S/C17H22ClN3O2S.HI/c1-4-23-16-14(18)7-13(8-15(16)22-3)10-21-17(19-2)20-9-12-5-6-24-11-12;/h5-8,11H,4,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyWPHZIPVDGBDZOI-UHFFFAOYSA-N
XLogP4.29
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.81
LogP ≤ 54.29
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-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215665
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942154
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982553
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867290
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136029
1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110945665
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992226
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111683431
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958920
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940466
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191405
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395680

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940446) is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCOc1c(Cl)cc(CN/C(=N/C)NCc2ccsc2)cc1OC.I.
What is the InChIKey of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is WPHZIPVDGBDZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2S.HI/c1-4-23-16-14(18)7-13(8-15(16)22-3)10-21-17(19-2)20-9-12-5-6-24-11-12;/h5-8,11H,4,9-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 495.81 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).