2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

C18H29BrFN3O — CID 111715620

IUPAC2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C18H29BrFN3O/c1-4-21-18(23-12-15(7-8-24)9-13(2)3)22-11-14-5-6-16(19)17(20)10-14/h5-6,10,13,15,24H,4,7-9,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyPVGFGTPSHPDAJH-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.69
Rot. Bonds9

About 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 111715620) has the molecular formula C18H29BrFN3O and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID111715620
Molecular FormulaC18H29BrFN3O
Molecular Weight402.35 g/mol
Exact Mass401.15
IUPAC Name2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C18H29BrFN3O/c1-4-21-18(23-12-15(7-8-24)9-13(2)3)22-11-14-5-6-16(19)17(20)10-14/h5-6,10,13,15,24H,4,7-9,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyPVGFGTPSHPDAJH-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111715494
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715710
2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110943927
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714552
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715484
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715590
4-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]benzamide
CID 111714724
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111714459
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111714860
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714623

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 111715620) is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is CCN/C(=N\Cc1ccc(Br)c(F)c1)NCC(CCO)CC(C)C.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is PVGFGTPSHPDAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrFN3O/c1-4-21-18(23-12-15(7-8-24)9-13(2)3)22-11-14-5-6-16(19)17(20)10-14/h5-6,10,13,15,24H,4,7-9,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 402.35 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 111715620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).