1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine

C18H18BrFN4 — CID 111498655

IUPAC1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(C#N)ccc1F)NC(C)c1ccccc1Br
InChIInChI=1S/C18H18BrFN4/c1-12(15-5-3-4-6-16(15)19)24-18(22-2)23-11-14-9-13(10-21)7-8-17(14)20/h3-9,12H,11H2,1-2H3,(H2,22,23,24)
InChIKeyBXMDANTWQMJZJO-UHFFFAOYSA-N
MW389.27 g/mol
LogP3.89
Rot. Bonds4

About 1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine

1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111498655) has the molecular formula C18H18BrFN4 and a molecular weight of 389.27 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111498655
Molecular FormulaC18H18BrFN4
Molecular Weight389.27 g/mol
Exact Mass388.07
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(C#N)ccc1F)NC(C)c1ccccc1Br
InChIInChI=1S/C18H18BrFN4/c1-12(15-5-3-4-6-16(15)19)24-18(22-2)23-11-14-9-13(10-21)7-8-17(14)20/h3-9,12H,11H2,1-2H3,(H2,22,23,24)
InChIKeyBXMDANTWQMJZJO-UHFFFAOYSA-N
XLogP3.89
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 53.89
H-Bond Donors ≤ 52
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-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111498313
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609
1-[(5-cyano-2-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111498200
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111498626
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111498246
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111521713
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545893
N-tert-butyl-2-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111498902
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111521591

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine (CID 111498655) is 1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1cc(C#N)ccc1F)NC(C)c1ccccc1Br.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is BXMDANTWQMJZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4/c1-12(15-5-3-4-6-16(15)19)24-18(22-2)23-11-14-9-13(10-21)7-8-17(14)20/h3-9,12H,11H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine?
1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 389.27 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111498655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).