1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine

C24H32N4OS — CID 111982753

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C24H32N4OS/c1-3-25-24(27-16-19(2)30-22-12-5-4-6-13-22)26-15-9-14-23(29)28-17-20-10-7-8-11-21(20)18-28/h4-8,10-13,19H,3,9,14-18H2,1-2H3,(H2,25,26,27)
InChIKeyDXCSSINBRUMQED-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.04
Rot. Bonds9

About 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111982753) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
PubChem CID111982753
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C24H32N4OS/c1-3-25-24(27-16-19(2)30-22-12-5-4-6-13-22)26-15-9-14-23(29)28-17-20-10-7-8-11-21(20)18-28/h4-8,10-13,19H,3,9,14-18H2,1-2H3,(H2,25,26,27)
InChIKeyDXCSSINBRUMQED-UHFFFAOYSA-N
XLogP4.04
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.04
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-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111558834
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111558914
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-propylguanidine
CID 111558665
N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
CID 111677534
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111830795
1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496122
N-[2-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111677179
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111559174
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111558838
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410616
1-ethyl-2-(2-phenylsulfanylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111676697
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine (CID 111982753) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine is CCN/C(=N\CC(C)Sc1ccccc1)NCCCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is DXCSSINBRUMQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-3-25-24(27-16-19(2)30-22-12-5-4-6-13-22)26-15-9-14-23(29)28-17-20-10-7-8-11-21(20)18-28/h4-8,10-13,19H,3,9,14-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine?
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 424.61 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111982753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).