1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine

C22H36N4O3S — CID 111622906

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C22H36N4O3S/c1-22(2,3)20-18(9-7-14-29-20)16-25-21(23-4)24-12-15-30(27,28)26-13-11-17-8-5-6-10-19(17)26/h5-6,8,10,18,20H,7,9,11-16H2,1-4H3,(H2,23,24,25)
InChIKeyBGGCVQNELVQLSN-UHFFFAOYSA-N
MW436.62 g/mol
LogP2.39
Rot. Bonds6

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine (PubChem CID 111622906) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
PubChem CID111622906
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C22H36N4O3S/c1-22(2,3)20-18(9-7-14-29-20)16-25-21(23-4)24-12-15-30(27,28)26-13-11-17-8-5-6-10-19(17)26/h5-6,8,10,18,20H,7,9,11-16H2,1-4H3,(H2,23,24,25)
InChIKeyBGGCVQNELVQLSN-UHFFFAOYSA-N
XLogP2.39
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.39
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-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
CID 111623463
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111623847
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111262556
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609431
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
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
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013799
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111623870
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444231
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409845

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine (CID 111622906) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine is C/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine?
The InChIKey is BGGCVQNELVQLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-22(2,3)20-18(9-7-14-29-20)16-25-21(23-4)24-12-15-30(27,28)26-13-11-17-8-5-6-10-19(17)26/h5-6,8,10,18,20H,7,9,11-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine has a molecular weight of 436.62 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111622906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).