1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine

C21H35N3O2S — CID 111573533

IUPAC1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C21H35N3O2S/c1-5-22-19(23-15-16-27(25,26)20(2,3)4)24-17-21(13-9-10-14-21)18-11-7-6-8-12-18/h6-8,11-12H,5,9-10,13-17H2,1-4H3,(H2,22,23,24)
InChIKeyLQROXKUAJNXEGQ-UHFFFAOYSA-N
MW393.60 g/mol
LogP3.27
Rot. Bonds7

About 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine

1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine (PubChem CID 111573533) has the molecular formula C21H35N3O2S and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
PubChem CID111573533
Molecular FormulaC21H35N3O2S
Molecular Weight393.60 g/mol
Exact Mass393.24
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C21H35N3O2S/c1-5-22-19(23-15-16-27(25,26)20(2,3)4)24-17-21(13-9-10-14-21)18-11-7-6-8-12-18/h6-8,11-12H,5,9-10,13-17H2,1-4H3,(H2,22,23,24)
InChIKeyLQROXKUAJNXEGQ-UHFFFAOYSA-N
XLogP3.27
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852540
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855818
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852916
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638250
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852871

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine (CID 111573533) is 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCCC1)NCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine?
The InChIKey is LQROXKUAJNXEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S/c1-5-22-19(23-15-16-27(25,26)20(2,3)4)24-17-21(13-9-10-14-21)18-11-7-6-8-12-18/h6-8,11-12H,5,9-10,13-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine?
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine has a molecular weight of 393.60 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111573533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).