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

C20H27IN4O4S — CID 111979676

IUPAC1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(C/N=C(\NCCOCCO)NCCSc2ccccc2)cc1
InChIInChI=1S/C20H26N4O4S.HI/c25-12-14-28-13-10-21-20(22-11-15-29-19-4-2-1-3-5-19)23-16-17-6-8-18(9-7-17)24(26)27;/h1-9,25H,10-16H2,(H2,21,22,23);1H
InChIKeyILKHOVKLQBKWED-UHFFFAOYSA-N
MW546.43 g/mol
LogP3.05
Rot. Bonds12

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

1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111979676) has the molecular formula C20H27IN4O4S and a molecular weight of 546.43 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111979676
Molecular FormulaC20H27IN4O4S
Molecular Weight546.43 g/mol
Exact Mass546.08
IUPAC Name1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(C/N=C(\NCCOCCO)NCCSc2ccccc2)cc1
InChIInChI=1S/C20H26N4O4S.HI/c25-12-14-28-13-10-21-20(22-11-15-29-19-4-2-1-3-5-19)23-16-17-6-8-18(9-7-17)24(26)27;/h1-9,25H,10-16H2,(H2,21,22,23);1H
InChIKeyILKHOVKLQBKWED-UHFFFAOYSA-N
XLogP3.05
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 53.05
H-Bond Donors ≤ 53
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-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111255385
1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111255370
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373062
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-(2-methoxyethyl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111751163
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111537610
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111493597
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976525
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373744
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199945
methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111372484

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111979676) is 1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is I.O=[N+]([O-])c1ccc(C/N=C(\NCCOCCO)NCCSc2ccccc2)cc1.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is ILKHOVKLQBKWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S.HI/c25-12-14-28-13-10-21-20(22-11-15-29-19-4-2-1-3-5-19)23-16-17-6-8-18(9-7-17)24(26)27;/h1-9,25H,10-16H2,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 546.43 g/mol, XLogP of 3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111979676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).