1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

C15H19BrIN3O — CID 111354355

IUPAC1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCc1cccc(Br)c1.I
InChIInChI=1S/C15H18BrN3O.HI/c1-17-15(18-8-7-14-6-3-9-20-14)19-11-12-4-2-5-13(16)10-12;/h2-6,9-10H,7-8,11H2,1H3,(H2,17,18,19);1H
InChIKeyDPYQUHZRWYDOBT-UHFFFAOYSA-N
MW464.15 g/mol
LogP3.57
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111354355) has the molecular formula C15H19BrIN3O and a molecular weight of 464.15 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111354355
Molecular FormulaC15H19BrIN3O
Molecular Weight464.15 g/mol
Exact Mass462.98
IUPAC Name1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCc1cccc(Br)c1.I
InChIInChI=1S/C15H18BrN3O.HI/c1-17-15(18-8-7-14-6-3-9-20-14)19-11-12-4-2-5-13(16)10-12;/h2-6,9-10H,7-8,11H2,1H3,(H2,17,18,19);1H
InChIKeyDPYQUHZRWYDOBT-UHFFFAOYSA-N
XLogP3.57
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.15
LogP ≤ 53.57
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111355284
1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134372
N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111354021
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111354941
1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111356535
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111355106
1-[2-(furan-2-yl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111353507
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119132679
1-[(4-cyanophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354529
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649605
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111831061
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353818

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111354355) is 1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCc1cccc(Br)c1.I.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is DPYQUHZRWYDOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O.HI/c1-17-15(18-8-7-14-6-3-9-20-14)19-11-12-4-2-5-13(16)10-12;/h2-6,9-10H,7-8,11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 464.15 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111354355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).