2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide

C17H25IN4O3 — CID 110020583

IUPAC2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCCO1.I
InChIInChI=1S/C17H24N4O3.HI/c1-2-10-18-17(20-13-16-5-3-4-11-24-16)19-12-14-6-8-15(9-7-14)21(22)23;/h2,6-9,16H,1,3-5,10-13H2,(H2,18,19,20);1H
InChIKeyJZIFLISVTIJEHP-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.00
Rot. Bonds7

About 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide

2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110020583) has the molecular formula C17H25IN4O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID110020583
Molecular FormulaC17H25IN4O3
Molecular Weight460.32 g/mol
Exact Mass460.10
IUPAC Name2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCCO1.I
InChIInChI=1S/C17H24N4O3.HI/c1-2-10-18-17(20-13-16-5-3-4-11-24-16)19-12-14-6-8-15(9-7-14)21(22)23;/h2,6-9,16H,1,3-5,10-13H2,(H2,18,19,20);1H
InChIKeyJZIFLISVTIJEHP-UHFFFAOYSA-N
XLogP3.00
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110958280
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine
CID 110020562
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 110021109
1-(3-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110958281
1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540062
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340
2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111651223
4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide
CID 110021033
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540121
1-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111541219

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide (CID 110020583) is 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCCO1.I.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is JZIFLISVTIJEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3.HI/c1-2-10-18-17(20-13-16-5-3-4-11-24-16)19-12-14-6-8-15(9-7-14)21(22)23;/h2,6-9,16H,1,3-5,10-13H2,(H2,18,19,20);1H.
What are the key properties of 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 460.32 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110020583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).