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

C18H30N4O2S — CID 111128773

IUPAC2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H30N4O2S/c1-3-4-5-12-20-18(19-2)21-15-16-8-10-17(11-9-16)25(23,24)22-13-6-7-14-22/h8-11H,3-7,12-15H2,1-2H3,(H2,19,20,21)
InChIKeyVNQMWPVNPYMNPY-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.33
Rot. Bonds8

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

2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111128773) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111128773
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H30N4O2S/c1-3-4-5-12-20-18(19-2)21-15-16-8-10-17(11-9-16)25(23,24)22-13-6-7-14-22/h8-11H,3-7,12-15H2,1-2H3,(H2,19,20,21)
InChIKeyVNQMWPVNPYMNPY-UHFFFAOYSA-N
XLogP2.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954
1-(4-ethoxybutyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111944058
1-(3-ethoxypropyl)-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111224303
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111691872
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111345333
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905029
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 51131559
2-methyl-1-(3-phenoxypropyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111418835
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111371039
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111392301
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111401825

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111128773) is 2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is CCCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is VNQMWPVNPYMNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-3-4-5-12-20-18(19-2)21-15-16-8-10-17(11-9-16)25(23,24)22-13-6-7-14-22/h8-11H,3-7,12-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 366.53 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111128773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).