1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine

C17H28N4O2S — CID 111855818

IUPAC1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCNS(=O)(=O)CC
InChIInChI=1S/C17H28N4O2S/c1-3-18-16(19-12-13-21-24(22,23)4-2)20-14-17(10-11-17)15-8-6-5-7-9-15/h5-9,21H,3-4,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyWZVNNJXRCVCTTD-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.21
Rot. Bonds9

About 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine

1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111855818) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111855818
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCNS(=O)(=O)CC
InChIInChI=1S/C17H28N4O2S/c1-3-18-16(19-12-13-21-24(22,23)4-2)20-14-17(10-11-17)15-8-6-5-7-9-15/h5-9,21H,3-4,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyWZVNNJXRCVCTTD-UHFFFAOYSA-N
XLogP1.21
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.21
H-Bond Donors ≤ 53
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

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111649983
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638710
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111638709
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111573533
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-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine
CID 111848565
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-enylguanidine
CID 110982843

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine (CID 111855818) is 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CC1)NCCNS(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is WZVNNJXRCVCTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-3-18-16(19-12-13-21-24(22,23)4-2)20-14-17(10-11-17)15-8-6-5-7-9-15/h5-9,21H,3-4,10-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine?
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 352.50 g/mol, XLogP of 1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111855818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).