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

C21H26N6O — CID 109409525

IUPAC1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1
InChIInChI=1S/C21H26N6O/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)
InChIKeyDNFMYLNOMVQTHG-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.10
Rot. Bonds8

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

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 109409525) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID109409525
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1
InChIInChI=1S/C21H26N6O/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)
InChIKeyDNFMYLNOMVQTHG-UHFFFAOYSA-N
XLogP2.10
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.10
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'}

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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?
The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 109409525) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is DNFMYLNOMVQTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/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).
What are the key properties of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 378.48 g/mol, XLogP of 2.10, 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 is sourced from PubChem (CID 109409525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).