1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine

C15H26N4O3S — CID 111685456

IUPAC1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C15H26N4O3S/c1-12-6-5-7-14(10-12)22-13(2)11-18-15(16-3)17-8-9-19-23(4,20)21/h5-7,10,13,19H,8-9,11H2,1-4H3,(H2,16,17,18)
InChIKeySEVKOKOBXKVLKM-UHFFFAOYSA-N
MW342.47 g/mol
LogP0.48
Rot. Bonds8

About 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine

1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine (PubChem CID 111685456) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
PubChem CID111685456
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C15H26N4O3S/c1-12-6-5-7-14(10-12)22-13(2)11-18-15(16-3)17-8-9-19-23(4,20)21/h5-7,10,13,19H,8-9,11H2,1-4H3,(H2,16,17,18)
InChIKeySEVKOKOBXKVLKM-UHFFFAOYSA-N
XLogP0.48
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.48
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-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111685333
N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111685664
1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111678050
2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111685974
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111685968
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111685656
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111502433
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111502752
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111686118
1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681328

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The IUPAC name of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine (CID 111685456) is 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine is C/N=C(\NCCNS(C)(=O)=O)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The InChIKey is SEVKOKOBXKVLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-12-6-5-7-14(10-12)22-13(2)11-18-15(16-3)17-8-9-19-23(4,20)21/h5-7,10,13,19H,8-9,11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine has a molecular weight of 342.47 g/mol, XLogP of 0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 111685456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).