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

C16H24N6O — CID 109417614

IUPAC1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCC(C)(O)c1ccccc1
InChIInChI=1S/C16H24N6O/c1-4-17-15(18-10-14-20-12-21-22(14)3)19-11-16(2,23)13-8-6-5-7-9-13/h5-9,12,23H,4,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyMNBSYEYRSWARCK-UHFFFAOYSA-N
MW316.41 g/mol
LogP0.78
Rot. Bonds6

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

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 109417614) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID109417614
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCC(C)(O)c1ccccc1
InChIInChI=1S/C16H24N6O/c1-4-17-15(18-10-14-20-12-21-22(14)3)19-11-16(2,23)13-8-6-5-7-9-13/h5-9,12,23H,4,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyMNBSYEYRSWARCK-UHFFFAOYSA-N
XLogP0.78
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.78
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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Related Compounds

1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707513
1-(2,3-diphenylpropyl)-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109389548
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705201
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707260
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109417113
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109417392
tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111706157
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706652
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109417694
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 109418108

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 109417614) is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCC(C)(O)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is MNBSYEYRSWARCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O/c1-4-17-15(18-10-14-20-12-21-22(14)3)19-11-16(2,23)13-8-6-5-7-9-13/h5-9,12,23H,4,10-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 316.41 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 109417614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).