1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

C17H32N6O — CID 111655784

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1CCCN1CC
InChIInChI=1S/C17H32N6O/c1-5-18-16(19-11-15-8-7-9-23(15)6-2)20-13-17(3,24)14-10-21-22(4)12-14/h10,12,15,24H,5-9,11,13H2,1-4H3,(H2,18,19,20)
InChIKeyBXIUGGXOKVKMQI-UHFFFAOYSA-N
MW336.48 g/mol
LogP0.67
Rot. Bonds7

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111655784) has the molecular formula C17H32N6O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111655784
Molecular FormulaC17H32N6O
Molecular Weight336.48 g/mol
Exact Mass336.26
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1CCCN1CC
InChIInChI=1S/C17H32N6O/c1-5-18-16(19-11-15-8-7-9-23(15)6-2)20-13-17(3,24)14-10-21-22(4)12-14/h10,12,15,24H,5-9,11,13H2,1-4H3,(H2,18,19,20)
InChIKeyBXIUGGXOKVKMQI-UHFFFAOYSA-N
XLogP0.67
TPSA77.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.67
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-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655657
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111262543
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794892
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111794891
1-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111656902
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2,2,3,3-tetramethylcyclopropyl)guanidine
CID 119163309
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111656907
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
CID 109417834
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109418514
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655935
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 109417833
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 109418513

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111655784) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1CCCN1CC.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is BXIUGGXOKVKMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O/c1-5-18-16(19-11-15-8-7-9-23(15)6-2)20-13-17(3,24)14-10-21-22(4)12-14/h10,12,15,24H,5-9,11,13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 336.48 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111655784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).