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

C23H32IN5O4 — CID 111216444

IUPAC1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccccc1CN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCCCN1CCOCC1.I
InChIInChI=1S/C23H31N5O4.HI/c1-31-22-6-3-2-5-20(22)18-26-23(24-11-4-12-27-13-15-32-16-14-27)25-17-19-7-9-21(10-8-19)28(29)30;/h2-3,5-10H,4,11-18H2,1H3,(H2,24,25,26);1H
InChIKeyJQLZTKLJIWQTEY-UHFFFAOYSA-N
MW569.44 g/mol
LogP3.18
Rot. Bonds10

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

1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111216444) has the molecular formula C23H32IN5O4 and a molecular weight of 569.44 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111216444
Molecular FormulaC23H32IN5O4
Molecular Weight569.44 g/mol
Exact Mass569.15
IUPAC Name1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccccc1CN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCCCN1CCOCC1.I
InChIInChI=1S/C23H31N5O4.HI/c1-31-22-6-3-2-5-20(22)18-26-23(24-11-4-12-27-13-15-32-16-14-27)25-17-19-7-9-21(10-8-19)28(29)30;/h2-3,5-10H,4,11-18H2,1H3,(H2,24,25,26);1H
InChIKeyJQLZTKLJIWQTEY-UHFFFAOYSA-N
XLogP3.18
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111769704
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111359593
2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 136924122
1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111187725
2-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924101
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-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111217800
2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111768975
1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111375683
1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111255370
2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136921075

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111216444) is 1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is COc1ccccc1CN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCCCN1CCOCC1.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is JQLZTKLJIWQTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4.HI/c1-31-22-6-3-2-5-20(22)18-26-23(24-11-4-12-27-13-15-32-16-14-27)25-17-19-7-9-21(10-8-19)28(29)30;/h2-3,5-10H,4,11-18H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 569.44 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111216444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).