1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine

C15H26N4O2S — CID 111649066

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C15H26N4O2S/c1-12-9-13(2)11-14(10-12)5-6-17-15(16-3)18-7-8-19-22(4,20)21/h9-11,19H,5-8H2,1-4H3,(H2,16,17,18)
InChIKeyJTWDMPGTWQNSJP-UHFFFAOYSA-N
MW326.47 g/mol
LogP0.56
Rot. Bonds7

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine

1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine (PubChem CID 111649066) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
PubChem CID111649066
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C15H26N4O2S/c1-12-9-13(2)11-14(10-12)5-6-17-15(16-3)18-7-8-19-22(4,20)21/h9-11,19H,5-8H2,1-4H3,(H2,16,17,18)
InChIKeyJTWDMPGTWQNSJP-UHFFFAOYSA-N
XLogP0.56
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111648666
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-methylguanidine
CID 111648670
N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111649380
3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111649079
1-[3-(dimethylamino)propyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111649259
1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111231619
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111649500
propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111648953
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111648613
1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111648983
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649605
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111649123

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine (CID 111649066) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine is C/N=C(\NCCNS(C)(=O)=O)NCCc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The InChIKey is JTWDMPGTWQNSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-12-9-13(2)11-14(10-12)5-6-17-15(16-3)18-7-8-19-22(4,20)21/h9-11,19H,5-8H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine has a molecular weight of 326.47 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine is sourced from PubChem (CID 111649066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).