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

C19H32IN5O5 — CID 111255370

IUPAC1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(C/N=C(/NCCCN2CCOCC2)NCCOCCO)cc1
InChIInChI=1S/C19H31N5O5.HI/c25-11-15-28-12-7-21-19(20-6-1-8-23-9-13-29-14-10-23)22-16-17-2-4-18(5-3-17)24(26)27;/h2-5,25H,1,6-16H2,(H2,20,21,22);1H
InChIKeyHLZWQZRJKOUQIX-UHFFFAOYSA-N
MW537.40 g/mol
LogP0.98
Rot. Bonds12

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

1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111255370) has the molecular formula C19H32IN5O5 and a molecular weight of 537.40 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111255370
Molecular FormulaC19H32IN5O5
Molecular Weight537.40 g/mol
Exact Mass537.14
IUPAC Name1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(C/N=C(/NCCCN2CCOCC2)NCCOCCO)cc1
InChIInChI=1S/C19H31N5O5.HI/c25-11-15-28-12-7-21-19(20-6-1-8-23-9-13-29-14-10-23)22-16-17-2-4-18(5-3-17)24(26)27;/h2-5,25H,1,6-16H2,(H2,20,21,22);1H
InChIKeyHLZWQZRJKOUQIX-UHFFFAOYSA-N
XLogP0.98
TPSA121.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.40
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111187725
1-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005779
1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111494457
2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 136924122
2-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924101
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
N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
CID 110956062
2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136921075
2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111768975
1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111540615
1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111979676

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111255370) is 1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is I.O=[N+]([O-])c1ccc(C/N=C(/NCCCN2CCOCC2)NCCOCCO)cc1.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is HLZWQZRJKOUQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O5.HI/c25-11-15-28-12-7-21-19(20-6-1-8-23-9-13-29-14-10-23)22-16-17-2-4-18(5-3-17)24(26)27;/h2-5,25H,1,6-16H2,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 537.40 g/mol, XLogP of 0.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111255370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).