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

C15H25N3O4S — CID 111879009

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCc1ccc(OC)cc1OC
InChIInChI=1S/C15H25N3O4S/c1-16-15(17-8-5-9-23(4,19)20)18-11-12-6-7-13(21-2)10-14(12)22-3/h6-7,10H,5,8-9,11H2,1-4H3,(H2,16,17,18)
InChIKeySWSNOBVYISVSPP-UHFFFAOYSA-N
MW343.45 g/mol
LogP0.80
Rot. Bonds8

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

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111879009) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111879009
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCc1ccc(OC)cc1OC
InChIInChI=1S/C15H25N3O4S/c1-16-15(17-8-5-9-23(4,19)20)18-11-12-6-7-13(21-2)10-14(12)22-3/h6-7,10H,5,8-9,11H2,1-4H3,(H2,16,17,18)
InChIKeySWSNOBVYISVSPP-UHFFFAOYSA-N
XLogP0.80
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573500
N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905855
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405711
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine
CID 111419743
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111878160
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387431
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111531010
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111878800
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880072

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (CID 111879009) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is C/N=C(\NCCCS(C)(=O)=O)NCc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is SWSNOBVYISVSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-16-15(17-8-5-9-23(4,19)20)18-11-12-6-7-13(21-2)10-14(12)22-3/h6-7,10H,5,8-9,11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 343.45 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111879009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).