1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

C19H28IN5O4 — CID 111663500

IUPAC1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCNc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C19H27N5O4.HI/c1-4-20-18(23-13-19(3,25)17-10-9-14(2)28-17)22-12-11-21-15-7-5-6-8-16(15)24(26)27;/h5-10,21,25H,4,11-13H2,1-3H3,(H2,20,22,23);1H
InChIKeyIOJAKVTZIRXEOV-UHFFFAOYSA-N
MW517.37 g/mol
LogP2.99
Rot. Bonds9

About 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111663500) has the molecular formula C19H28IN5O4 and a molecular weight of 517.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
PubChem CID111663500
Molecular FormulaC19H28IN5O4
Molecular Weight517.37 g/mol
Exact Mass517.12
IUPAC Name1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCNc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C19H27N5O4.HI/c1-4-20-18(23-13-19(3,25)17-10-9-14(2)28-17)22-12-11-21-15-7-5-6-8-16(15)24(26)27;/h5-10,21,25H,4,11-13H2,1-3H3,(H2,20,22,23);1H
InChIKeyIOJAKVTZIRXEOV-UHFFFAOYSA-N
XLogP2.99
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.37
LogP ≤ 52.99
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (CID 111663500) is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCNc1ccccc1[N+](=O)[O-].I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The InChIKey is IOJAKVTZIRXEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4.HI/c1-4-20-18(23-13-19(3,25)17-10-9-14(2)28-17)22-12-11-21-15-7-5-6-8-16(15)24(26)27;/h5-10,21,25H,4,11-13H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 517.37 g/mol, XLogP of 2.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111663500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).