1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine

C15H34N4O2S — CID 111212645

IUPAC1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/CCNS(=O)(=O)CC)NCC
InChIInChI=1S/C15H34N4O2S/c1-5-8-9-10-11-14(4)19-15(16-6-2)17-12-13-18-22(20,21)7-3/h14,18H,5-13H2,1-4H3,(H2,16,17,19)
InChIKeyOOPWKJXTCHKDDJ-UHFFFAOYSA-N
MW334.53 g/mol
LogP1.84
Rot. Bonds12

About 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine

1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine (PubChem CID 111212645) has the molecular formula C15H34N4O2S and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine
PubChem CID111212645
Molecular FormulaC15H34N4O2S
Molecular Weight334.53 g/mol
Exact Mass334.24
IUPAC Name1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/CCNS(=O)(=O)CC)NCC
InChIInChI=1S/C15H34N4O2S/c1-5-8-9-10-11-14(4)19-15(16-6-2)17-12-13-18-22(20,21)7-3/h14,18H,5-13H2,1-4H3,(H2,16,17,19)
InChIKeyOOPWKJXTCHKDDJ-UHFFFAOYSA-N
XLogP1.84
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 51.84
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-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-propan-2-ylguanidine
CID 111127023
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
CID 111512580
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide
CID 111212817
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1-ethyl-3-octan-2-ylguanidine
CID 111500405
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111793776
methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
CID 111195815
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111212987
1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide
CID 111212968
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943528
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
CID 111212457

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine (CID 111212645) is 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N/CCNS(=O)(=O)CC)NCC.
What is the InChIKey of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine?
The InChIKey is OOPWKJXTCHKDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4O2S/c1-5-8-9-10-11-14(4)19-15(16-6-2)17-12-13-18-22(20,21)7-3/h14,18H,5-13H2,1-4H3,(H2,16,17,19).
What are the key properties of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine?
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine has a molecular weight of 334.53 g/mol, XLogP of 1.84, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine is sourced from PubChem (CID 111212645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).