1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine

C18H32N4O2S — CID 111649028

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C18H32N4O2S/c1-5-19-18(20-9-7-10-22-25(23,24)6-2)21-11-8-17-13-15(3)12-16(4)14-17/h12-14,22H,5-11H2,1-4H3,(H2,19,20,21)
InChIKeyJWIWMABQQXUNOW-UHFFFAOYSA-N
MW368.55 g/mol
LogP1.73
Rot. Bonds10

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine (PubChem CID 111649028) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
PubChem CID111649028
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C18H32N4O2S/c1-5-19-18(20-9-7-10-22-25(23,24)6-2)21-11-8-17-13-15(3)12-16(4)14-17/h12-14,22H,5-11H2,1-4H3,(H2,19,20,21)
InChIKeyJWIWMABQQXUNOW-UHFFFAOYSA-N
XLogP1.73
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 51.73
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

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111649682
1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111648666
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649554
3-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide
CID 111648716
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-(2-phenylethyl)guanidine
CID 111134273
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111563958
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111649140
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649050
N-cyclopropyl-4-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 111649683
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-methylguanidine
CID 111648670
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943528
2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111648720

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine (CID 111649028) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine is CCN/C(=N\CCCNS(=O)(=O)CC)NCCc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine?
The InChIKey is JWIWMABQQXUNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-5-19-18(20-9-7-10-22-25(23,24)6-2)21-11-8-17-13-15(3)12-16(4)14-17/h12-14,22H,5-11H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine?
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine has a molecular weight of 368.55 g/mol, XLogP of 1.73, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine is sourced from PubChem (CID 111649028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).