1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

C18H24ClN3O2S — CID 111214127

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCCc1ccc(Cl)s1
InChIInChI=1S/C18H24ClN3O2S/c1-20-18(22-11-9-14-5-7-17(19)25-14)21-10-8-13-4-6-15(23-2)16(12-13)24-3/h4-7,12H,8-11H2,1-3H3,(H2,20,21,22)
InChIKeyYBKUWNFMTWAJEA-UHFFFAOYSA-N
MW381.93 g/mol
LogP3.37
Rot. Bonds8

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111214127) has the molecular formula C18H24ClN3O2S and a molecular weight of 381.93 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111214127
Molecular FormulaC18H24ClN3O2S
Molecular Weight381.93 g/mol
Exact Mass381.13
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCCc1ccc(Cl)s1
InChIInChI=1S/C18H24ClN3O2S/c1-20-18(22-11-9-14-5-7-17(19)25-14)21-10-8-13-4-6-15(23-2)16(12-13)24-3/h4-7,12H,8-11H2,1-3H3,(H2,20,21,22)
InChIKeyYBKUWNFMTWAJEA-UHFFFAOYSA-N
XLogP3.37
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 53.37
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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 103617197
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111562757
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111578027
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111512592
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214767
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613688
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111214846
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine;hydroiodide
CID 111215164
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (CID 111214127) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is YBKUWNFMTWAJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2S/c1-20-18(22-11-9-14-5-7-17(19)25-14)21-10-8-13-4-6-15(23-2)16(12-13)24-3/h4-7,12H,8-11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 381.93 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111214127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).