2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine

C19H27N3O2S — CID 111805144

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCOc1ccc(C(C)(C)C/N=C(\N)NCCc2cccs2)cc1OC
InChIInChI=1S/C19H27N3O2S/c1-19(2,14-7-8-16(23-3)17(12-14)24-4)13-22-18(20)21-10-9-15-6-5-11-25-15/h5-8,11-12H,9-10,13H2,1-4H3,(H3,20,21,22)
InChIKeyWKJZHXOEJGKFEN-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.19
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111805144) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111805144
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCOc1ccc(C(C)(C)C/N=C(\N)NCCc2cccs2)cc1OC
InChIInChI=1S/C19H27N3O2S/c1-19(2,14-7-8-16(23-3)17(12-14)24-4)13-22-18(20)21-10-9-15-6-5-11-25-15/h5-8,11-12H,9-10,13H2,1-4H3,(H3,20,21,22)
InChIKeyWKJZHXOEJGKFEN-UHFFFAOYSA-N
XLogP3.19
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.19
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

2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine
CID 111805182
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
CID 111805199
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111048186
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816345
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111812324
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837158
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101141
1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111100212
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111803927

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111805144) is 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine is COc1ccc(C(C)(C)C/N=C(\N)NCCc2cccs2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is WKJZHXOEJGKFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-19(2,14-7-8-16(23-3)17(12-14)24-4)13-22-18(20)21-10-9-15-6-5-11-25-15/h5-8,11-12H,9-10,13H2,1-4H3,(H3,20,21,22).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 361.51 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111805144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).