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

C17H28FN3O — CID 111712623

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccccc1F)NCC
InChIInChI=1S/C17H28FN3O/c1-3-7-14(10-11-22)12-20-17(19-4-2)21-13-15-8-5-6-9-16(15)18/h5-6,8-9,14,22H,3-4,7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyNBUKFQPLFDJFGA-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.68
Rot. Bonds9

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

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine (PubChem CID 111712623) has the molecular formula C17H28FN3O and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
PubChem CID111712623
Molecular FormulaC17H28FN3O
Molecular Weight309.43 g/mol
Exact Mass309.22
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccccc1F)NCC
InChIInChI=1S/C17H28FN3O/c1-3-7-14(10-11-22)12-20-17(19-4-2)21-13-15-8-5-6-9-16(15)18/h5-6,8-9,14,22H,3-4,7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyNBUKFQPLFDJFGA-UHFFFAOYSA-N
XLogP2.68
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.68
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'}

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713365
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-hydroxy-2-methylpropyl)guanidine
CID 111267053
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712823
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110978267
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111711983
N-[4-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111712545
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713277
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712063
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111713012
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712062
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715214

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine (CID 111712623) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine is CCCC(CCO)CN/C(=N/Cc1ccccc1F)NCC.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The InChIKey is NBUKFQPLFDJFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O/c1-3-7-14(10-11-22)12-20-17(19-4-2)21-13-15-8-5-6-9-16(15)18/h5-6,8-9,14,22H,3-4,7,10-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine has a molecular weight of 309.43 g/mol, XLogP of 2.68, 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-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine is sourced from PubChem (CID 111712623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).