1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine

C17H29FN4 — CID 111266619

IUPAC1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCCCN(CC)CC
InChIInChI=1S/C17H29FN4/c1-4-19-17(20-12-9-13-22(5-2)6-3)21-14-15-10-7-8-11-16(15)18/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H2,19,20,21)
InChIKeyFKAUMODUMVCMGV-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.61
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine

1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine (PubChem CID 111266619) has the molecular formula C17H29FN4 and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
PubChem CID111266619
Molecular FormulaC17H29FN4
Molecular Weight308.44 g/mol
Exact Mass308.24
IUPAC Name1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCCCN(CC)CC
InChIInChI=1S/C17H29FN4/c1-4-19-17(20-12-9-13-22(5-2)6-3)21-14-15-10-7-8-11-16(15)18/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H2,19,20,21)
InChIKeyFKAUMODUMVCMGV-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-3-[2-[ethyl(propyl)amino]ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111837364
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111635946
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038
1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881676
1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111866136
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110978267
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360277
1-[3-(diethylamino)propyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374891
1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111232763

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine (CID 111266619) is 1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1F)NCCCN(CC)CC.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
The InChIKey is FKAUMODUMVCMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4/c1-4-19-17(20-12-9-13-22(5-2)6-3)21-14-15-10-7-8-11-16(15)18/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine has a molecular weight of 308.44 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111266619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).