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

C21H29FN4O — CID 109409232

IUPAC1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C21H29FN4O/c1-23-21(24-13-18(15-27)16-8-5-4-6-9-16)25-14-20(26(2)3)17-10-7-11-19(22)12-17/h4-12,18,20,27H,13-15H2,1-3H3,(H2,23,24,25)
InChIKeyOJGUUOKVWXITSE-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.37
Rot. Bonds8

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

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (PubChem CID 109409232) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
PubChem CID109409232
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C21H29FN4O/c1-23-21(24-13-18(15-27)16-8-5-4-6-9-16)25-14-20(26(2)3)17-10-7-11-19(22)12-17/h4-12,18,20,27H,13-15H2,1-3H3,(H2,23,24,25)
InChIKeyOJGUUOKVWXITSE-UHFFFAOYSA-N
XLogP2.37
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.37
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-[(3-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409179
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361970
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111239503
1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410065
1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409114
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111239502
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109408241
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410834
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418370
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 109408317
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111563861

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (CID 109409232) is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is C/N=C(\NCC(CO)c1ccccc1)NCC(c1cccc(F)c1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The InChIKey is OJGUUOKVWXITSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-23-21(24-13-18(15-27)16-8-5-4-6-9-16)25-14-20(26(2)3)17-10-7-11-19(22)12-17/h4-12,18,20,27H,13-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine has a molecular weight of 372.49 g/mol, XLogP of 2.37, 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-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is sourced from PubChem (CID 109409232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).