1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide

C18H23IN4O2 — CID 111805979

IUPAC1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCCCc2ccc([N+](=O)[O-])cc2)c1.I
InChIInChI=1S/C18H22N4O2.HI/c1-14-5-4-7-16(13-14)21-18(19)20-12-3-2-6-15-8-10-17(11-9-15)22(23)24;/h4-5,7-11,13H,2-3,6,12H2,1H3,(H3,19,20,21);1H
InChIKeyJBZXAYAWWUKPNY-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.27
Rot. Bonds7

About 1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide

1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide (PubChem CID 111805979) has the molecular formula C18H23IN4O2 and a molecular weight of 454.31 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
PubChem CID111805979
Molecular FormulaC18H23IN4O2
Molecular Weight454.31 g/mol
Exact Mass454.09
IUPAC Name1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCCCc2ccc([N+](=O)[O-])cc2)c1.I
InChIInChI=1S/C18H22N4O2.HI/c1-14-5-4-7-16(13-14)21-18(19)20-12-3-2-6-15-8-10-17(11-9-15)22(23)24;/h4-5,7-11,13H,2-3,6,12H2,1H3,(H3,19,20,21);1H
InChIKeyJBZXAYAWWUKPNY-UHFFFAOYSA-N
XLogP4.27
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.27
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-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111806009
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
1-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975479
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111033976
N-(3-methylphenyl)-2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 42852606
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736
N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094048

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide (CID 111805979) is 1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CCCCc2ccc([N+](=O)[O-])cc2)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The InChIKey is JBZXAYAWWUKPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.HI/c1-14-5-4-7-16(13-14)21-18(19)20-12-3-2-6-15-8-10-17(11-9-15)22(23)24;/h4-5,7-11,13H,2-3,6,12H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide has a molecular weight of 454.31 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111805979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).