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

C20H27N3O2S — CID 111496104

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H27N3O2S/c1-15(26-17-8-6-5-7-9-17)13-22-20(21-2)23-14-16-10-11-18(24-3)19(12-16)25-4/h5-12,15H,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyZCESTBURBGGQNP-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.55
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111496104) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111496104
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H27N3O2S/c1-15(26-17-8-6-5-7-9-17)13-22-20(21-2)23-14-16-10-11-18(24-3)19(12-16)25-4/h5-12,15H,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyZCESTBURBGGQNP-UHFFFAOYSA-N
XLogP3.55
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.55
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-methyl-1-(2-phenylsulfanylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111496215
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010934
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111201922
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557790
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342303
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111202606
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343492
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342612
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342613
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111677582

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine (CID 111496104) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine is C/N=C(/NCc1ccc(OC)c(OC)c1)NCC(C)Sc1ccccc1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is ZCESTBURBGGQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15(26-17-8-6-5-7-9-17)13-22-20(21-2)23-14-16-10-11-18(24-3)19(12-16)25-4/h5-12,15H,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 373.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111496104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).