2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide

C15H23IN4O2 — CID 111806011

IUPAC2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C15H22N4O2.HI/c1-12(2)11-18-15(16)17-10-4-3-5-13-6-8-14(9-7-13)19(20)21;/h6-9H,1,3-5,10-11H2,2H3,(H3,16,17,18);1H
InChIKeyGPJXLJQRSQULOS-UHFFFAOYSA-N
MW418.28 g/mol
LogP3.02
Rot. Bonds8

About 2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide

2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide (PubChem CID 111806011) has the molecular formula C15H23IN4O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
PubChem CID111806011
Molecular FormulaC15H23IN4O2
Molecular Weight418.28 g/mol
Exact Mass418.09
IUPAC Name2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C15H22N4O2.HI/c1-12(2)11-18-15(16)17-10-4-3-5-13-6-8-14(9-7-13)19(20)21;/h6-9H,1,3-5,10-11H2,2H3,(H3,16,17,18);1H
InChIKeyGPJXLJQRSQULOS-UHFFFAOYSA-N
XLogP3.02
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.02
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094494
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549439
2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024321
1-[2-(4-methylphenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111601681
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
CID 111763509
3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
CID 120500594
2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111027401
2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805982
1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111089175

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide (CID 111806011) is 2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The InChIKey is GPJXLJQRSQULOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.HI/c1-12(2)11-18-15(16)17-10-4-3-5-13-6-8-14(9-7-13)19(20)21;/h6-9H,1,3-5,10-11H2,2H3,(H3,16,17,18);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide has a molecular weight of 418.28 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111806011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).