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

C17H26N6O — CID 109410461

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1cnnc1)NCC(CO)c1ccccc1
InChIInChI=1S/C17H26N6O/c1-18-17(19-9-5-6-10-23-13-21-22-14-23)20-11-16(12-24)15-7-3-2-4-8-15/h2-4,7-8,13-14,16,24H,5-6,9-12H2,1H3,(H2,18,19,20)
InChIKeyNJAPABBKNUMFSL-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.00
Rot. Bonds9

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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 109410461) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID109410461
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1cnnc1)NCC(CO)c1ccccc1
InChIInChI=1S/C17H26N6O/c1-18-17(19-9-5-6-10-23-13-21-22-14-23)20-11-16(12-24)15-7-3-2-4-8-15/h2-4,7-8,13-14,16,24H,5-6,9-12H2,1H3,(H2,18,19,20)
InChIKeyNJAPABBKNUMFSL-UHFFFAOYSA-N
XLogP1.00
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516440
2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512202
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 109410123
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 109410122
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 109408775
1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409597
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 109409252
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 109408697

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 109410461) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is C/N=C(\NCCCCn1cnnc1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is NJAPABBKNUMFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-18-17(19-9-5-6-10-23-13-21-22-14-23)20-11-16(12-24)15-7-3-2-4-8-15/h2-4,7-8,13-14,16,24H,5-6,9-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 330.44 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 109410461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).