1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine

C23H33N3O4S — CID 111298307

IUPAC1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCCS(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C23H33N3O4S/c1-5-29-21-14-13-19(17-22(21)30-6-2)18(3)26-23(24-4)25-15-10-16-31(27,28)20-11-8-7-9-12-20/h7-9,11-14,17-18H,5-6,10,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyJLARZQPOGNXKIE-UHFFFAOYSA-N
MW447.60 g/mol
LogP3.57
Rot. Bonds11

About 1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine

1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111298307) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111298307
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCCS(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C23H33N3O4S/c1-5-29-21-14-13-19(17-22(21)30-6-2)18(3)26-23(24-4)25-15-10-16-31(27,28)20-11-8-7-9-12-20/h7-9,11-14,17-18H,5-6,10,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyJLARZQPOGNXKIE-UHFFFAOYSA-N
XLogP3.57
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.57
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

2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine
CID 111298445
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111298283
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111297707
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111297603
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111297842
N-[3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111297740
tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111297786
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111297759
1-[1-(3,4-dipropoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517173

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine (CID 111298307) is 1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine is CCOc1ccc(C(C)N/C(=N/C)NCCCS(=O)(=O)c2ccccc2)cc1OCC.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is JLARZQPOGNXKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-5-29-21-14-13-19(17-22(21)30-6-2)18(3)26-23(24-4)25-15-10-16-31(27,28)20-11-8-7-9-12-20/h7-9,11-14,17-18H,5-6,10,15-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine?
1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 447.60 g/mol, XLogP of 3.57, 11 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-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111298307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).