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

C16H18ClIN4O2 — CID 111174467

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1Cl.I
InChIInChI=1S/C16H17ClN4O2.HI/c1-18-16(20-11-13-4-2-3-5-15(13)17)19-10-12-6-8-14(9-7-12)21(22)23;/h2-9H,10-11H2,1H3,(H2,18,19,20);1H
InChIKeyOWDMXGBBRRDZPJ-UHFFFAOYSA-N
MW460.70 g/mol
LogP3.73
Rot. Bonds5

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

1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111174467) has the molecular formula C16H18ClIN4O2 and a molecular weight of 460.70 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111174467
Molecular FormulaC16H18ClIN4O2
Molecular Weight460.70 g/mol
Exact Mass460.02
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1Cl.I
InChIInChI=1S/C16H17ClN4O2.HI/c1-18-16(20-11-13-4-2-3-5-15(13)17)19-10-12-6-8-14(9-7-12)21(22)23;/h2-9H,10-11H2,1H3,(H2,18,19,20);1H
InChIKeyOWDMXGBBRRDZPJ-UHFFFAOYSA-N
XLogP3.73
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.70
LogP ≤ 53.73
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-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111266624
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111865530
1-[(2-chlorophenyl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111174962
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373062
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111131377
2-methyl-1-[(4-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939736
N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111175520
2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411684
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111764690

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111174467) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is OWDMXGBBRRDZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2.HI/c1-18-16(20-11-13-4-2-3-5-15(13)17)19-10-12-6-8-14(9-7-12)21(22)23;/h2-9H,10-11H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 460.70 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111174467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).