2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C17H30N4O3S — CID 111402003

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C17H30N4O3S/c1-14(2)13-24-11-5-10-20-17(18-3)21-12-15-6-8-16(9-7-15)25(22,23)19-4/h6-9,14,19H,5,10-13H2,1-4H3,(H2,18,20,21)
InChIKeyMRFCOZWMLWRZNU-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.32
Rot. Bonds10

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111402003) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111402003
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C17H30N4O3S/c1-14(2)13-24-11-5-10-20-17(18-3)21-12-15-6-8-16(9-7-15)25(22,23)19-4/h6-9,14,19H,5,10-13H2,1-4H3,(H2,18,20,21)
InChIKeyMRFCOZWMLWRZNU-UHFFFAOYSA-N
XLogP1.32
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine 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

1-(3-ethoxypropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111222569
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111406253
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402072
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111401825
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418459
2-methyl-N-[4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111401643
4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401012
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641953
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401906
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111401024
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111400839
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400697

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111402003) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1ccc(S(=O)(=O)NC)cc1.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is MRFCOZWMLWRZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S/c1-14(2)13-24-11-5-10-20-17(18-3)21-12-15-6-8-16(9-7-15)25(22,23)19-4/h6-9,14,19H,5,10-13H2,1-4H3,(H2,18,20,21).
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 370.52 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111402003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).