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

C12H17IN4O2 — CID 110981678

IUPAC2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C12H16N4O2.HI/c1-3-8-14-12(13-2)15-9-10-4-6-11(7-5-10)16(17)18;/h3-7H,1,8-9H2,2H3,(H2,13,14,15);1H
InChIKeyGDCUHLVOJJZRRB-UHFFFAOYSA-N
MW376.20 g/mol
LogP2.06
Rot. Bonds5

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

2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981678) has the molecular formula C12H17IN4O2 and a molecular weight of 376.20 g/mol. Its IUPAC name is 2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981678
Molecular FormulaC12H17IN4O2
Molecular Weight376.20 g/mol
Exact Mass376.04
IUPAC Name2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C12H16N4O2.HI/c1-3-8-14-12(13-2)15-9-10-4-6-11(7-5-10)16(17)18;/h3-7H,1,8-9H2,2H3,(H2,13,14,15);1H
InChIKeyGDCUHLVOJJZRRB-UHFFFAOYSA-N
XLogP2.06
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 52.06
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981698
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine
CID 111759371
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111182569
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111202939
2-methyl-1-[(4-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939736
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248564
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111202940
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979602
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982055

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110981678) is 2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is GDCUHLVOJJZRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2.HI/c1-3-8-14-12(13-2)15-9-10-4-6-11(7-5-10)16(17)18;/h3-7H,1,8-9H2,2H3,(H2,13,14,15);1H.
What are the key properties of 2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 376.20 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).