1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine

C13H27N3O — CID 111548591

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(CCC)CCO)NCC
InChIInChI=1S/C13H27N3O/c1-4-7-12(8-10-17)11-16-13(14-6-3)15-9-5-2/h5,12,17H,2,4,6-11H2,1,3H3,(H2,14,15,16)
InChIKeyVBWSIIYZSVTLDQ-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.53
Rot. Bonds9

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine (PubChem CID 111548591) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine
PubChem CID111548591
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(CCC)CCO)NCC
InChIInChI=1S/C13H27N3O/c1-4-7-12(8-10-17)11-16-13(14-6-3)15-9-5-2/h5,12,17H,2,4,6-11H2,1,3H3,(H2,14,15,16)
InChIKeyVBWSIIYZSVTLDQ-UHFFFAOYSA-N
XLogP1.53
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712873
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine
CID 111789858
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111712737
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111712226
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111713151
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111712396
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110982902
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-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111712006

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine (CID 111548591) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine is C=CCN/C(=N/CC(CCC)CCO)NCC.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine?
The InChIKey is VBWSIIYZSVTLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-4-7-12(8-10-17)11-16-13(14-6-3)15-9-5-2/h5,12,17H,2,4,6-11H2,1,3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine has a molecular weight of 241.38 g/mol, XLogP of 1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111548591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).