2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C23H32N4O2S — CID 111857024

IUPAC2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O2S/c1-18(2)27-30(28,29)16-20-11-9-19(10-12-20)15-25-22(24-3)26-17-23(13-14-23)21-7-5-4-6-8-21/h4-12,18,27H,13-17H2,1-3H3,(H2,24,25,26)
InChIKeySDQVHUQLLUBJDU-UHFFFAOYSA-N
MW428.60 g/mol
LogP2.91
Rot. Bonds9

About 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111857024) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111857024
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O2S/c1-18(2)27-30(28,29)16-20-11-9-19(10-12-20)15-25-22(24-3)26-17-23(13-14-23)21-7-5-4-6-8-21/h4-12,18,27H,13-17H2,1-3H3,(H2,24,25,26)
InChIKeySDQVHUQLLUBJDU-UHFFFAOYSA-N
XLogP2.91
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 52.91
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'}

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Related Compounds

1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110952456
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111854658
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111856721
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856757
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111004817
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855201
2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
CID 111855179
2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968014
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409751
1-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111854681

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111857024) is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC1(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is SDQVHUQLLUBJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-18(2)27-30(28,29)16-20-11-9-19(10-12-20)15-25-22(24-3)26-17-23(13-14-23)21-7-5-4-6-8-21/h4-12,18,27H,13-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 428.60 g/mol, XLogP of 2.91, 9 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-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111857024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).