2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C23H32IN5O3 — CID 136924122

IUPAC2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCCCN2CCOCC2)NCc2ccc([N+](=O)[O-])cc2)cc1.I
InChIInChI=1S/C23H31N5O3.HI/c1-19-3-5-20(6-4-19)17-25-23(24-11-2-12-27-13-15-31-16-14-27)26-18-21-7-9-22(10-8-21)28(29)30;/h3-10H,2,11-18H2,1H3,(H2,24,25,26);1H
InChIKeyHAFKBYRAMZUKOQ-UHFFFAOYSA-N
MW553.45 g/mol
LogP3.48
Rot. Bonds9

About 2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 136924122) has the molecular formula C23H32IN5O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID136924122
Molecular FormulaC23H32IN5O3
Molecular Weight553.45 g/mol
Exact Mass553.15
IUPAC Name2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCCCN2CCOCC2)NCc2ccc([N+](=O)[O-])cc2)cc1.I
InChIInChI=1S/C23H31N5O3.HI/c1-19-3-5-20(6-4-19)17-25-23(24-11-2-12-27-13-15-31-16-14-27)26-18-21-7-9-22(10-8-21)28(29)30;/h3-10H,2,11-18H2,1H3,(H2,24,25,26);1H
InChIKeyHAFKBYRAMZUKOQ-UHFFFAOYSA-N
XLogP3.48
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136921075
2-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924101
1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111187725
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111359593
1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111216444
2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111768975
1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111255370
1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111494457
1-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005779
1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111769704
N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
CID 110956062
4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 110963289

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 136924122) is 2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is Cc1ccc(C/N=C(\NCCCN2CCOCC2)NCc2ccc([N+](=O)[O-])cc2)cc1.I.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is HAFKBYRAMZUKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3.HI/c1-19-3-5-20(6-4-19)17-25-23(24-11-2-12-27-13-15-31-16-14-27)26-18-21-7-9-22(10-8-21)28(29)30;/h3-10H,2,11-18H2,1H3,(H2,24,25,26);1H.
What are the key properties of 2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 553.45 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 136924122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).