1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine

C11H22FN5O — CID 153333266

IUPAC1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine
SMILESCN(C)CCOCCN/C(=N/CCCF)NC#N
InChIInChI=1S/C11H22FN5O/c1-17(2)7-9-18-8-6-15-11(16-10-13)14-5-3-4-12/h3-9H2,1-2H3,(H2,14,15,16)
InChIKeyLSHBKLCZMJALPT-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.06
Rot. Bonds9

About 1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine

1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine (PubChem CID 153333266) has the molecular formula C11H22FN5O and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine.

Molecular Properties

Compound Name1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine
PubChem CID153333266
Molecular FormulaC11H22FN5O
Molecular Weight259.33 g/mol
Exact Mass259.18
IUPAC Name1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine
SMILESCN(C)CCOCCN/C(=N/CCCF)NC#N
InChIInChI=1S/C11H22FN5O/c1-17(2)7-9-18-8-6-15-11(16-10-13)14-5-3-4-12/h3-9H2,1-2H3,(H2,14,15,16)
InChIKeyLSHBKLCZMJALPT-UHFFFAOYSA-N
XLogP-0.06
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

hDDAH-1-IN-1
CID 46215975
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471414
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471415
1-[4-(Dimethylamino)-2-ethoxybutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472119
2-Methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472555
1-(2-Butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472576
1-(2-Butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472577
1-Ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109472873
1-Ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472984
1-Ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109472985

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine?
The IUPAC name of 1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine (CID 153333266) is 1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine.
What is the SMILES notation for 1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine?
The canonical SMILES for 1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine is CN(C)CCOCCN/C(=N/CCCF)NC#N.
What is the InChIKey of 1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine?
The InChIKey is LSHBKLCZMJALPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FN5O/c1-17(2)7-9-18-8-6-15-11(16-10-13)14-5-3-4-12/h3-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine?
1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine has a molecular weight of 259.33 g/mol, XLogP of -0.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine is sourced from PubChem (CID 153333266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).