1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine

C21H37N5O2S — CID 110998093

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C21H37N5O2S/c1-5-25(6-2)15-9-10-18(3)24-21(22-4)23-14-17-29(27,28)26-16-13-19-11-7-8-12-20(19)26/h7-8,11-12,18H,5-6,9-10,13-17H2,1-4H3,(H2,22,23,24)
InChIKeyNJTJAEDYPOZEGG-UHFFFAOYSA-N
MW423.63 g/mol
LogP2.05
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine

1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine (PubChem CID 110998093) has the molecular formula C21H37N5O2S and a molecular weight of 423.63 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
PubChem CID110998093
Molecular FormulaC21H37N5O2S
Molecular Weight423.63 g/mol
Exact Mass423.27
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C21H37N5O2S/c1-5-25(6-2)15-9-10-18(3)24-21(22-4)23-14-17-29(27,28)26-16-13-19-11-7-8-12-20(19)26/h7-8,11-12,18H,5-6,9-10,13-17H2,1-4H3,(H2,22,23,24)
InChIKeyNJTJAEDYPOZEGG-UHFFFAOYSA-N
XLogP2.05
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine;hydroiodide
CID 110998092
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 110998001
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833047
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110998580
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641360
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609431
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 111209434
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356670
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946559
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111759721

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine (CID 110998093) is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine?
The InChIKey is NJTJAEDYPOZEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2S/c1-5-25(6-2)15-9-10-18(3)24-21(22-4)23-14-17-29(27,28)26-16-13-19-11-7-8-12-20(19)26/h7-8,11-12,18H,5-6,9-10,13-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine?
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine has a molecular weight of 423.63 g/mol, XLogP of 2.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110998093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).