2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide

C16H27IN4O2 — CID 111064821

IUPAC2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C16H26N4O2.HI/c1-2-3-4-5-6-7-12-18-16(17)19-13-14-8-10-15(11-9-14)20(21)22;/h8-11H,2-7,12-13H2,1H3,(H3,17,18,19);1H
InChIKeyWFVLCMLRGYGZNX-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.98
Rot. Bonds10

About 2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide

2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide (PubChem CID 111064821) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
PubChem CID111064821
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC Name2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C16H26N4O2.HI/c1-2-3-4-5-6-7-12-18-16(17)19-13-14-8-10-15(11-9-14)20(21)22;/h8-11H,2-7,12-13H2,1H3,(H3,17,18,19);1H
InChIKeyWFVLCMLRGYGZNX-UHFFFAOYSA-N
XLogP3.98
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111161119
1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine
CID 111076433
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048575
2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111806011
2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
CID 111037720
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine
CID 111817114
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079758
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide (CID 111064821) is 2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide is CCCCCCCCN/C(N)=N/Cc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide?
The InChIKey is WFVLCMLRGYGZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.HI/c1-2-3-4-5-6-7-12-18-16(17)19-13-14-8-10-15(11-9-14)20(21)22;/h8-11H,2-7,12-13H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide?
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide is sourced from PubChem (CID 111064821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).