1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine

C16H28N4O3S — CID 111389713

IUPAC1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCCc1cc(C)ccc1OC
InChIInChI=1S/C16H28N4O3S/c1-13-6-7-15(23-3)14(12-13)8-11-19-16(17-2)18-9-5-10-20-24(4,21)22/h6-7,12,20H,5,8-11H2,1-4H3,(H2,17,18,19)
InChIKeyBYCNMCHTYXLTKW-UHFFFAOYSA-N
MW356.49 g/mol
LogP0.65
Rot. Bonds9

About 1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine

1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine (PubChem CID 111389713) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
PubChem CID111389713
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Name1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCCc1cc(C)ccc1OC
InChIInChI=1S/C16H28N4O3S/c1-13-6-7-15(23-3)14(12-13)8-11-19-16(17-2)18-9-5-10-20-24(4,21)22/h6-7,12,20H,5,8-11H2,1-4H3,(H2,17,18,19)
InChIKeyBYCNMCHTYXLTKW-UHFFFAOYSA-N
XLogP0.65
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-cyclopropylpropyl)-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111797456
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778874
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134986
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111389091
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111389286
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125264
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368350
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111389495
1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111388811
1-[2-(diethylamino)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111389438
methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111389493
N-tert-butyl-2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385624

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine (CID 111389713) is 1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine is C/N=C(\NCCCNS(C)(=O)=O)NCCc1cc(C)ccc1OC.
What is the InChIKey of 1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The InChIKey is BYCNMCHTYXLTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-13-6-7-15(23-3)14(12-13)8-11-19-16(17-2)18-9-5-10-20-24(4,21)22/h6-7,12,20H,5,8-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine has a molecular weight of 356.49 g/mol, XLogP of 0.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methanesulfonamido)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111389713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).