1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C17H29IN4O3S — CID 111982916

IUPAC1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C17H28N4O3S.HI/c1-6-11-24-15-10-8-7-9-14(15)12-19-16(18-4)20-13-17(2,3)21-25(5,22)23;/h6-10,21H,1,11-13H2,2-5H3,(H2,18,19,20);1H
InChIKeyHCGFDDJUISZZRV-UHFFFAOYSA-N
MW496.42 g/mol
LogP1.86
Rot. Bonds9

About 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111982916) has the molecular formula C17H29IN4O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111982916
Molecular FormulaC17H29IN4O3S
Molecular Weight496.42 g/mol
Exact Mass496.10
IUPAC Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C17H28N4O3S.HI/c1-6-11-24-15-10-8-7-9-14(15)12-19-16(18-4)20-13-17(2,3)21-25(5,22)23;/h6-10,21H,1,11-13H2,2-5H3,(H2,18,19,20);1H
InChIKeyHCGFDDJUISZZRV-UHFFFAOYSA-N
XLogP1.86
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982585
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985
3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111556184
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111555178
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982546
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111779891
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556835

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111982916) is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N/C)NCC(C)(C)NS(C)(=O)=O.I.
What is the InChIKey of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HCGFDDJUISZZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S.HI/c1-6-11-24-15-10-8-7-9-14(15)12-19-16(18-4)20-13-17(2,3)21-25(5,22)23;/h6-10,21H,1,11-13H2,2-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 496.42 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111982916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).