2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

C18H29BrFN3O — CID 111716130

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)cc(Br)c1)NCC(CC)(CC)CCO
InChIInChI=1S/C18H29BrFN3O/c1-4-18(5-2,7-8-24)13-23-17(21-6-3)22-12-14-9-15(19)11-16(20)10-14/h9-11,24H,4-8,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyLHLCKDHCERPNHF-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.83
Rot. Bonds9

About 2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (PubChem CID 111716130) has the molecular formula C18H29BrFN3O and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
PubChem CID111716130
Molecular FormulaC18H29BrFN3O
Molecular Weight402.35 g/mol
Exact Mass401.15
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)cc(Br)c1)NCC(CC)(CC)CCO
InChIInChI=1S/C18H29BrFN3O/c1-4-18(5-2,7-8-24)13-23-17(21-6-3)22-12-14-9-15(19)11-16(20)10-14/h9-11,24H,4-8,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyLHLCKDHCERPNHF-UHFFFAOYSA-N
XLogP3.83
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.83
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

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111716061
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111716588
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313
1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine
CID 111716610
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111716614
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111716613
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111716442
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716016
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111716531
N-[2-[[N'-[(3-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928402
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111716574

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (CID 111716130) is 2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is CCN/C(=N\Cc1cc(F)cc(Br)c1)NCC(CC)(CC)CCO.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The InChIKey is LHLCKDHCERPNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrFN3O/c1-4-18(5-2,7-8-24)13-23-17(21-6-3)22-12-14-9-15(19)11-16(20)10-14/h9-11,24H,4-8,12-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine has a molecular weight of 402.35 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111716130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).