3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide

C18H25IN4O2S — CID 119118038

IUPAC3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1cccc(NS(C)(=O)=O)c1)NCc1ccccc1.I
InChIInChI=1S/C18H24N4O2S.HI/c1-22(2)18(19-13-15-8-5-4-6-9-15)20-14-16-10-7-11-17(12-16)21-25(3,23)24;/h4-12,21H,13-14H2,1-3H3,(H,19,20);1H
InChIKeyJQRDKLCSQDCRFD-UHFFFAOYSA-N
MW488.40 g/mol
LogP2.88
Rot. Bonds6

About 3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide

3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 119118038) has the molecular formula C18H25IN4O2S and a molecular weight of 488.40 g/mol. Its IUPAC name is 3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID119118038
Molecular FormulaC18H25IN4O2S
Molecular Weight488.40 g/mol
Exact Mass488.07
IUPAC Name3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1cccc(NS(C)(=O)=O)c1)NCc1ccccc1.I
InChIInChI=1S/C18H24N4O2S.HI/c1-22(2)18(19-13-15-8-5-4-6-9-15)20-14-16-10-7-11-17(12-16)21-25(3,23)24;/h4-12,21H,13-14H2,1-3H3,(H,19,20);1H
InChIKeyJQRDKLCSQDCRFD-UHFFFAOYSA-N
XLogP2.88
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061656
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071197
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058875
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058698
1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine
CID 119131430
3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099
methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063870
N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094577
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 111048456

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide (CID 119118038) is 3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide is CN(C)/C(=N\Cc1cccc(NS(C)(=O)=O)c1)NCc1ccccc1.I.
What is the InChIKey of 3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is JQRDKLCSQDCRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.HI/c1-22(2)18(19-13-15-8-5-4-6-9-15)20-14-16-10-7-11-17(12-16)21-25(3,23)24;/h4-12,21H,13-14H2,1-3H3,(H,19,20);1H.
What are the key properties of 3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide?
3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 488.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119118038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).