1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine

C22H31FN4O — CID 109418370

IUPAC1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C22H31FN4O/c1-5-24-21(26-16-22(2,28)18-11-7-6-8-12-18)25-15-20(27(3)4)17-10-9-13-19(23)14-17/h6-14,20,28H,5,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyYPGGXHOTENYTEY-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.89
Rot. Bonds8

About 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109418370) has the molecular formula C22H31FN4O and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
PubChem CID109418370
Molecular FormulaC22H31FN4O
Molecular Weight386.52 g/mol
Exact Mass386.25
IUPAC Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C22H31FN4O/c1-5-24-21(26-16-22(2,28)18-11-7-6-8-12-18)25-15-20(27(3)4)17-10-9-13-19(23)14-17/h6-14,20,28H,5,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyYPGGXHOTENYTEY-UHFFFAOYSA-N
XLogP2.89
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180530
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313373
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(2-phenylpropyl)guanidine
CID 109418154
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-hydroxy-3-phenylbutanamide
CID 110024409
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418373
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938328
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409232
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111879154
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524447
1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418479
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111660499

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine (CID 109418370) is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1ccccc1)NCC(c1cccc(F)c1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is YPGGXHOTENYTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O/c1-5-24-21(26-16-22(2,28)18-11-7-6-8-12-18)25-15-20(27(3)4)17-10-9-13-19(23)14-17/h6-14,20,28H,5,15-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine?
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 386.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109418370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).