1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine

C13H30N4O3S — CID 111712737

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCNS(C)(=O)=O
InChIInChI=1S/C13H30N4O3S/c1-4-6-12(7-10-18)11-16-13(14-5-2)15-8-9-17-21(3,19)20/h12,17-18H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyZRPHVWFJEWMXOI-UHFFFAOYSA-N
MW322.48 g/mol
LogP-0.11
Rot. Bonds11

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine (PubChem CID 111712737) has the molecular formula C13H30N4O3S and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine
PubChem CID111712737
Molecular FormulaC13H30N4O3S
Molecular Weight322.48 g/mol
Exact Mass322.20
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCNS(C)(=O)=O
InChIInChI=1S/C13H30N4O3S/c1-4-6-12(7-10-18)11-16-13(14-5-2)15-8-9-17-21(3,19)20/h12,17-18H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyZRPHVWFJEWMXOI-UHFFFAOYSA-N
XLogP-0.11
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111712006
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111715203
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111712226
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111713151
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788
3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111711938
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110979354
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine
CID 111548591
1-[2-(diethylamino)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712873
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111356789
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111711882

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine (CID 111712737) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine is CCCC(CCO)C/N=C(\NCC)NCCNS(C)(=O)=O.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine?
The InChIKey is ZRPHVWFJEWMXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O3S/c1-4-6-12(7-10-18)11-16-13(14-5-2)15-8-9-17-21(3,19)20/h12,17-18H,4-11H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine has a molecular weight of 322.48 g/mol, XLogP of -0.11, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine is sourced from PubChem (CID 111712737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).