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

C16H28N4O2S — CID 111286905

IUPAC3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\CCCNS(C)(=O)=O)N(C)Cc1ccccc1C
InChIInChI=1S/C16H28N4O2S/c1-5-17-16(18-11-8-12-19-23(4,21)22)20(3)13-15-10-7-6-9-14(15)2/h6-7,9-10,19H,5,8,11-13H2,1-4H3,(H,17,18)
InChIKeyUSGSAMLLCQZGNF-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.33
Rot. Bonds8

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

3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine (PubChem CID 111286905) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
PubChem CID111286905
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\CCCNS(C)(=O)=O)N(C)Cc1ccccc1C
InChIInChI=1S/C16H28N4O2S/c1-5-17-16(18-11-8-12-19-23(4,21)22)20(3)13-15-10-7-6-9-14(15)2/h6-7,9-10,19H,5,8,11-13H2,1-4H3,(H,17,18)
InChIKeyUSGSAMLLCQZGNF-UHFFFAOYSA-N
XLogP1.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.33
H-Bond Donors ≤ 52
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

2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287593
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111514338
N-[2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111286741
3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286884
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 111275835
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111286549
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111287180
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111287604
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111293421

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine (CID 111286905) is 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine is CCN/C(=N\CCCNS(C)(=O)=O)N(C)Cc1ccccc1C.
What is the InChIKey of 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The InChIKey is USGSAMLLCQZGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-5-17-16(18-11-8-12-19-23(4,21)22)20(3)13-15-10-7-6-9-14(15)2/h6-7,9-10,19H,5,8,11-13H2,1-4H3,(H,17,18).
What are the key properties of 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine has a molecular weight of 340.49 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111286905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).