1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C18H23IN4O3 — CID 111319715

IUPAC1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC=C(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccco1.I
InChIInChI=1S/C18H22N4O3.HI/c1-14(2)11-19-18(21(3)13-17-5-4-10-25-17)20-12-15-6-8-16(9-7-15)22(23)24;/h4-10H,1,11-13H2,2-3H3,(H,19,20);1H
InChIKeyHCEIBHAZTHLTTJ-UHFFFAOYSA-N
MW470.31 g/mol
LogP3.96
Rot. Bonds7

About 1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111319715) has the molecular formula C18H23IN4O3 and a molecular weight of 470.31 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111319715
Molecular FormulaC18H23IN4O3
Molecular Weight470.31 g/mol
Exact Mass470.08
IUPAC Name1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC=C(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccco1.I
InChIInChI=1S/C18H22N4O3.HI/c1-14(2)11-19-18(21(3)13-17-5-4-10-25-17)20-12-15-6-8-16(9-7-15)22(23)24;/h4-10H,1,11-13H2,2-3H3,(H,19,20);1H
InChIKeyHCEIBHAZTHLTTJ-UHFFFAOYSA-N
XLogP3.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111319703
2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544352
1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111158800
4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111353451
3-[2-(furan-2-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111319702
2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924467
2-[[N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110021147
N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111542321
2-[[N-(furan-2-ylmethyl)-N-methyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037865
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111316143
1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111541837
1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine
CID 111491220

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111319715) is 1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is C=C(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccco1.I.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is HCEIBHAZTHLTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.HI/c1-14(2)11-19-18(21(3)13-17-5-4-10-25-17)20-12-15-6-8-16(9-7-15)22(23)24;/h4-10H,1,11-13H2,2-3H3,(H,19,20);1H.
What are the key properties of 1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 470.31 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111319715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).