1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

C16H21N3O2S — CID 111258583

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C16H21N3O2S/c1-17-16(19-11-14-5-4-8-22-14)18-10-12-6-7-13(20-2)9-15(12)21-3/h4-9H,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyPMENJFQMRXOWJD-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.63
Rot. Bonds6

About 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258583) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111258583
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C16H21N3O2S/c1-17-16(19-11-14-5-4-8-22-14)18-10-12-6-7-13(20-2)9-15(12)21-3/h4-9H,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyPMENJFQMRXOWJD-UHFFFAOYSA-N
XLogP2.63
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.63
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-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794818
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111217223
2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111349986
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111878514
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260212
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259720

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111258583) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is C/N=C(\NCc1cccs1)NCc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is PMENJFQMRXOWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-17-16(19-11-14-5-4-8-22-14)18-10-12-6-7-13(20-2)9-15(12)21-3/h4-9H,10-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 319.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).