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

C16H32N6O — CID 111656448

IUPAC1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCN(C)C(C)C
InChIInChI=1S/C16H32N6O/c1-7-17-15(18-8-9-21(5)13(2)3)19-12-16(4,23)14-10-20-22(6)11-14/h10-11,13,23H,7-9,12H2,1-6H3,(H2,17,18,19)
InChIKeyWKMNUMOVZQNUMM-UHFFFAOYSA-N
MW324.47 g/mol
LogP0.52
Rot. Bonds8

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

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (PubChem CID 111656448) has the molecular formula C16H32N6O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
PubChem CID111656448
Molecular FormulaC16H32N6O
Molecular Weight324.47 g/mol
Exact Mass324.26
IUPAC Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCN(C)C(C)C
InChIInChI=1S/C16H32N6O/c1-7-17-15(18-8-9-21(5)13(2)3)19-12-16(4,23)14-10-20-22(6)11-14/h10-11,13,23H,7-9,12H2,1-6H3,(H2,17,18,19)
InChIKeyWKMNUMOVZQNUMM-UHFFFAOYSA-N
XLogP0.52
TPSA77.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 50.52
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-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111656368
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656533
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111656011
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655615
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657097
1-[2-(dimethylamino)-3-ethylpentyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656164
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111656454
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111655982
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655787
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655935
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656054
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657045

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (CID 111656448) is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCN(C)C(C)C.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The InChIKey is WKMNUMOVZQNUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6O/c1-7-17-15(18-8-9-21(5)13(2)3)19-12-16(4,23)14-10-20-22(6)11-14/h10-11,13,23H,7-9,12H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine has a molecular weight of 324.47 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111656448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).