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

C18H23IN4O3 — CID 111806009

IUPAC1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCCCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C18H22N4O3.HI/c1-25-17-8-3-2-7-16(17)21-18(19)20-13-5-4-6-14-9-11-15(12-10-14)22(23)24;/h2-3,7-12H,4-6,13H2,1H3,(H3,19,20,21);1H
InChIKeyKZQMXIPOHOKMEI-UHFFFAOYSA-N
MW470.31 g/mol
LogP3.97
Rot. Bonds8

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

1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide (PubChem CID 111806009) has the molecular formula C18H23IN4O3 and a molecular weight of 470.31 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
PubChem CID111806009
Molecular FormulaC18H23IN4O3
Molecular Weight470.31 g/mol
Exact Mass470.08
IUPAC Name1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCCCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C18H22N4O3.HI/c1-25-17-8-3-2-7-16(17)21-18(19)20-13-5-4-6-14-9-11-15(12-10-14)22(23)24;/h2-3,7-12H,4-6,13H2,1H3,(H3,19,20,21);1H
InChIKeyKZQMXIPOHOKMEI-UHFFFAOYSA-N
XLogP3.97
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816087
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111805979
1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034253
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
2-[3-[benzyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034994
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
1-(2-methoxyphenyl)-2-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111072146
1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063389
2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821758
2-[2-(3,5-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111090275
1-(2-methoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077718

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide (CID 111806009) is 1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CCCCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The InChIKey is KZQMXIPOHOKMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.HI/c1-25-17-8-3-2-7-16(17)21-18(19)20-13-5-4-6-14-9-11-15(12-10-14)22(23)24;/h2-3,7-12H,4-6,13H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide has a molecular weight of 470.31 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111806009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).