2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine

C17H27BrFN3O — CID 111713365

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1cc(Br)ccc1F)NCC
InChIInChI=1S/C17H27BrFN3O/c1-3-5-13(8-9-23)11-21-17(20-4-2)22-12-14-10-15(18)6-7-16(14)19/h6-7,10,13,23H,3-5,8-9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyCVEFMEQOURYLQN-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.44
Rot. Bonds9

About 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine

2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine (PubChem CID 111713365) has the molecular formula C17H27BrFN3O and a molecular weight of 388.33 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
PubChem CID111713365
Molecular FormulaC17H27BrFN3O
Molecular Weight388.33 g/mol
Exact Mass387.13
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1cc(Br)ccc1F)NCC
InChIInChI=1S/C17H27BrFN3O/c1-3-5-13(8-9-23)11-21-17(20-4-2)22-12-14-10-15(18)6-7-16(14)19/h6-7,10,13,23H,3-5,8-9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyCVEFMEQOURYLQN-UHFFFAOYSA-N
XLogP3.44
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.44
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-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712623
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111711983
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712823
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850360
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713277
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide
CID 111713186
N-[4-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111712545
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715620
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926886
1-(5-bromo-2-fluorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111474795
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963547
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111713170

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine (CID 111713365) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine is CCCC(CCO)CN/C(=N/Cc1cc(Br)ccc1F)NCC.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The InChIKey is CVEFMEQOURYLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFN3O/c1-3-5-13(8-9-23)11-21-17(20-4-2)22-12-14-10-15(18)6-7-16(14)19/h6-7,10,13,23H,3-5,8-9,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine has a molecular weight of 388.33 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine is sourced from PubChem (CID 111713365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).