1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C23H31N5O2S — CID 111351918

IUPAC1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N5O2S/c1-3-24-23(26-16-10-18-31(29,30)20-11-5-4-6-12-20)25-15-9-17-28-19(2)27-21-13-7-8-14-22(21)28/h4-8,11-14H,3,9-10,15-18H2,1-2H3,(H2,24,25,26)
InChIKeyPAQKUWCGAUSDNO-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.15
Rot. Bonds10

About 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111351918) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111351918
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N5O2S/c1-3-24-23(26-16-10-18-31(29,30)20-11-5-4-6-12-20)25-15-9-17-28-19(2)27-21-13-7-8-14-22(21)28/h4-8,11-14H,3,9-10,15-18H2,1-2H3,(H2,24,25,26)
InChIKeyPAQKUWCGAUSDNO-UHFFFAOYSA-N
XLogP3.15
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352984
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352143
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111351731
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111351517
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343596
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111353196
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111279492

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111351918) is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is PAQKUWCGAUSDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-3-24-23(26-16-10-18-31(29,30)20-11-5-4-6-12-20)25-15-9-17-28-19(2)27-21-13-7-8-14-22(21)28/h4-8,11-14H,3,9-10,15-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 441.60 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111351918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).