3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C22H28IN5O — CID 110060111

IUPAC3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\NCCc1ccco1)N(C)Cc1ncc(-c2ccccc2)[nH]1.I
InChIInChI=1S/C22H27N5O.HI/c1-17(2)14-25-22(23-12-11-19-10-7-13-28-19)27(3)16-21-24-15-20(26-21)18-8-5-4-6-9-18;/h4-10,13,15H,1,11-12,14,16H2,2-3H3,(H,23,25)(H,24,26);1H
InChIKeyXWABTPSPYLMBLQ-UHFFFAOYSA-N
MW505.40 g/mol
LogP4.48
Rot. Bonds8

About 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110060111) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID110060111
Molecular FormulaC22H28IN5O
Molecular Weight505.40 g/mol
Exact Mass505.13
IUPAC Name3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\NCCc1ccco1)N(C)Cc1ncc(-c2ccccc2)[nH]1.I
InChIInChI=1S/C22H27N5O.HI/c1-17(2)14-25-22(23-12-11-19-10-7-13-28-19)27(3)16-21-24-15-20(26-21)18-8-5-4-6-9-18;/h4-10,13,15H,1,11-12,14,16H2,2-3H3,(H,23,25)(H,24,26);1H
InChIKeyXWABTPSPYLMBLQ-UHFFFAOYSA-N
XLogP4.48
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.48
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-propylguanidine
CID 110060114
3-[2-(furan-2-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111319702
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047789
1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110058769
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine
CID 110061400
2-[[[benzyl(methyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111546051
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110991950
1-[2-(2-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111354308
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111399120
2-[[[(4-chlorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053495
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053525

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 110060111) is 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is C=C(C)C/N=C(\NCCc1ccco1)N(C)Cc1ncc(-c2ccccc2)[nH]1.I.
What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is XWABTPSPYLMBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-17(2)14-25-22(23-12-11-19-10-7-13-28-19)27(3)16-21-24-15-20(26-21)18-8-5-4-6-9-18;/h4-10,13,15H,1,11-12,14,16H2,2-3H3,(H,23,25)(H,24,26);1H.
What are the key properties of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110060111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).