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

C14H31N3O3S — CID 111713151

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCCS(C)(=O)=O
InChIInChI=1S/C14H31N3O3S/c1-4-7-13(8-10-18)12-17-14(15-5-2)16-9-6-11-21(3,19)20/h13,18H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyUZUNEJHEBUFIBA-UHFFFAOYSA-N
MW321.49 g/mol
LogP0.77
Rot. Bonds11

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

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111713151) has the molecular formula C14H31N3O3S and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111713151
Molecular FormulaC14H31N3O3S
Molecular Weight321.49 g/mol
Exact Mass321.21
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCCS(C)(=O)=O
InChIInChI=1S/C14H31N3O3S/c1-4-7-13(8-10-18)12-17-14(15-5-2)16-9-6-11-21(3,19)20/h13,18H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyUZUNEJHEBUFIBA-UHFFFAOYSA-N
XLogP0.77
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 50.77
H-Bond Donors ≤ 53
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-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111712226
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111712006
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111712737
1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111127604
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111711882
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-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111712396
3-[(3-methylsulfonylpropylamino)methyl]hexan-1-ol
CID 106115414
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine
CID 111548591
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111715203

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine (CID 111713151) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine is CCCC(CCO)C/N=C(\NCC)NCCCS(C)(=O)=O.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is UZUNEJHEBUFIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O3S/c1-4-7-13(8-10-18)12-17-14(15-5-2)16-9-6-11-21(3,19)20/h13,18H,4-12H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 321.49 g/mol, XLogP of 0.77, 11 rotatable bonds, 3 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-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111713151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).