1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

C21H27IN6O — CID 109409524

IUPAC1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C21H26N6O.HI/c1-2-23-21(25-13-19(14-28)18-6-4-3-5-7-18)24-12-17-8-10-20(11-9-17)27-16-22-15-26-27;/h3-11,15-16,19,28H,2,12-14H2,1H3,(H2,23,24,25);1H
InChIKeyDHIWBRWUWNRGJO-UHFFFAOYSA-N
MW506.39 g/mol
LogP2.72
Rot. Bonds8

About 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109409524) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109409524
Molecular FormulaC21H27IN6O
Molecular Weight506.39 g/mol
Exact Mass506.13
IUPAC Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C21H26N6O.HI/c1-2-23-21(25-13-19(14-28)18-6-4-3-5-7-18)24-12-17-8-10-20(11-9-17)27-16-22-15-26-27;/h3-11,15-16,19,28H,2,12-14H2,1H3,(H2,23,24,25);1H
InChIKeyDHIWBRWUWNRGJO-UHFFFAOYSA-N
XLogP2.72
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 109409524) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DHIWBRWUWNRGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-2-23-21(25-13-19(14-28)18-6-4-3-5-7-18)24-12-17-8-10-20(11-9-17)27-16-22-15-26-27;/h3-11,15-16,19,28H,2,12-14H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109409524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).