2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C13H19IN4O2 — CID 111961932

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NC1CC1C.I
InChIInChI=1S/C13H18N4O2.HI/c1-9-7-12(9)16-13(14-2)15-8-10-3-5-11(6-4-10)17(18)19;/h3-6,9,12H,7-8H2,1-2H3,(H2,14,15,16);1H
InChIKeyBALHRUHCXASTHM-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.29
Rot. Bonds4

About 2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111961932) has the molecular formula C13H19IN4O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111961932
Molecular FormulaC13H19IN4O2
Molecular Weight390.23 g/mol
Exact Mass390.06
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NC1CC1C.I
InChIInChI=1S/C13H18N4O2.HI/c1-9-7-12(9)16-13(14-2)15-8-10-3-5-11(6-4-10)17(18)19;/h3-6,9,12H,7-8H2,1-2H3,(H2,14,15,16);1H
InChIKeyBALHRUHCXASTHM-UHFFFAOYSA-N
XLogP2.29
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.29
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991418
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111875719
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111963207
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
2-methyl-1-[(4-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939736
2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961556
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962382
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111853517
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111174467

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111961932) is 2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc([N+](=O)[O-])cc1)NC1CC1C.I.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is BALHRUHCXASTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2.HI/c1-9-7-12(9)16-13(14-2)15-8-10-3-5-11(6-4-10)17(18)19;/h3-6,9,12H,7-8H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 390.23 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111961932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).