2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide

C17H21BrIN3O — CID 111548560

IUPAC2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc(Br)cc1)NCCc1ccco1.I
InChIInChI=1S/C17H20BrN3O.HI/c1-2-10-19-17(20-11-9-16-4-3-12-22-16)21-13-14-5-7-15(18)8-6-14;/h2-8,12H,1,9-11,13H2,(H2,19,20,21);1H
InChIKeySLOOJGYKNYXJAE-UHFFFAOYSA-N
MW490.18 g/mol
LogP4.12
Rot. Bonds7

About 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide

2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111548560) has the molecular formula C17H21BrIN3O and a molecular weight of 490.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111548560
Molecular FormulaC17H21BrIN3O
Molecular Weight490.18 g/mol
Exact Mass488.99
IUPAC Name2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc(Br)cc1)NCCc1ccco1.I
InChIInChI=1S/C17H20BrN3O.HI/c1-2-10-19-17(20-11-9-16-4-3-12-22-16)21-13-14-5-7-15(18)8-6-14;/h2-8,12H,1,9-11,13H2,(H2,19,20,21);1H
InChIKeySLOOJGYKNYXJAE-UHFFFAOYSA-N
XLogP4.12
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.18
LogP ≤ 54.12
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111353453
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine
CID 111753522
1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110052457
1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110059561
2-[(5-ethylthiophen-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111354073
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111753879
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111753600
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268517
2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701224
1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110052458
1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine
CID 111356514

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 111548560) is 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1ccc(Br)cc1)NCCc1ccco1.I.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is SLOOJGYKNYXJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O.HI/c1-2-10-19-17(20-11-9-16-4-3-12-22-16)21-13-14-5-7-15(18)8-6-14;/h2-8,12H,1,9-11,13H2,(H2,19,20,21);1H.
What are the key properties of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 490.18 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111548560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).