1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C17H26BrFN4O — CID 111752989

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(Br)cc1F)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C17H26BrFN4O/c1-17(2,23-6-8-24-9-7-23)12-22-16(20-3)21-11-13-4-5-14(18)10-15(13)19/h4-5,10H,6-9,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyIEEHLRDGJNIZTL-UHFFFAOYSA-N
MW401.32 g/mol
LogP2.36
Rot. Bonds5

About 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111752989) has the molecular formula C17H26BrFN4O and a molecular weight of 401.32 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111752989
Molecular FormulaC17H26BrFN4O
Molecular Weight401.32 g/mol
Exact Mass400.13
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(Br)cc1F)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C17H26BrFN4O/c1-17(2,23-6-8-24-9-7-23)12-22-16(20-3)21-11-13-4-5-14(18)10-15(13)19/h4-5,10H,6-9,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyIEEHLRDGJNIZTL-UHFFFAOYSA-N
XLogP2.36
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
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-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111266075
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314058
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111313996
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111313925
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111965687
1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine
CID 111547191
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111795556
N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide
CID 111314184
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111578000
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111784291
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315851

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111752989) is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is C/N=C(/NCc1ccc(Br)cc1F)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is IEEHLRDGJNIZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN4O/c1-17(2,23-6-8-24-9-7-23)12-22-16(20-3)21-11-13-4-5-14(18)10-15(13)19/h4-5,10H,6-9,11-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 401.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111752989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).