2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C19H25IN4O2S — CID 111856721

IUPAC2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C19H24N4O2S.HI/c1-21-18(22-13-15-7-9-17(10-8-15)26(20,24)25)23-14-19(11-12-19)16-5-3-2-4-6-16;/h2-10H,11-14H2,1H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyDJROYTYEDBMBGN-UHFFFAOYSA-N
MW500.41 g/mol
LogP2.35
Rot. Bonds6

About 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111856721) has the molecular formula C19H25IN4O2S and a molecular weight of 500.41 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111856721
Molecular FormulaC19H25IN4O2S
Molecular Weight500.41 g/mol
Exact Mass500.07
IUPAC Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C19H24N4O2S.HI/c1-21-18(22-13-15-7-9-17(10-8-15)26(20,24)25)23-14-19(11-12-19)16-5-3-2-4-6-16;/h2-10H,11-14H2,1H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyDJROYTYEDBMBGN-UHFFFAOYSA-N
XLogP2.35
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856757
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855201
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111857024
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111640158
N-methyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111852715
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855343
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852839
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856341
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
N-ethyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111852452

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111856721) is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DJROYTYEDBMBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S.HI/c1-21-18(22-13-15-7-9-17(10-8-15)26(20,24)25)23-14-19(11-12-19)16-5-3-2-4-6-16;/h2-10H,11-14H2,1H3,(H2,20,24,25)(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 500.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).