2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

C20H34N4O3S — CID 111401825

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H34N4O3S/c1-17(2)16-27-14-6-11-22-20(21-3)23-15-18-7-9-19(10-8-18)28(25,26)24-12-4-5-13-24/h7-10,17H,4-6,11-16H2,1-3H3,(H2,21,22,23)
InChIKeyPBDRFNQKAICAOZ-UHFFFAOYSA-N
MW410.58 g/mol
LogP2.20
Rot. Bonds10

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111401825) has the molecular formula C20H34N4O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111401825
Molecular FormulaC20H34N4O3S
Molecular Weight410.58 g/mol
Exact Mass410.24
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H34N4O3S/c1-17(2)16-27-14-6-11-22-20(21-3)23-15-18-7-9-19(10-8-18)28(25,26)24-12-4-5-13-24/h7-10,17H,4-6,11-16H2,1-3H3,(H2,21,22,23)
InChIKeyPBDRFNQKAICAOZ-UHFFFAOYSA-N
XLogP2.20
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.20
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111224303
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111392301
1-(4-ethoxybutyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111944058
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111691872
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111402003
2-methyl-1-(3-phenoxypropyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111418835
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111401469
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402072
1-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111001211
1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
CID 111240236

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111401825) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is PBDRFNQKAICAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3S/c1-17(2)16-27-14-6-11-22-20(21-3)23-15-18-7-9-19(10-8-18)28(25,26)24-12-4-5-13-24/h7-10,17H,4-6,11-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 410.58 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 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-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111401825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).