2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

C22H34N6O2 — CID 111658636

IUPAC2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C22H34N6O2/c1-3-23-21(25-17-22(2,29)18-27-9-11-30-12-10-27)24-13-20-14-26-28(16-20)15-19-7-5-4-6-8-19/h4-8,14,16,29H,3,9-13,15,17-18H2,1-2H3,(H2,23,24,25)
InChIKeyGKGUANAHBWODOM-UHFFFAOYSA-N
MW414.55 g/mol
LogP1.07
Rot. Bonds9

About 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (PubChem CID 111658636) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
PubChem CID111658636
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C22H34N6O2/c1-3-23-21(25-17-22(2,29)18-27-9-11-30-12-10-27)24-13-20-14-26-28(16-20)15-19-7-5-4-6-8-19/h4-8,14,16,29H,3,9-13,15,17-18H2,1-2H3,(H2,23,24,25)
InChIKeyGKGUANAHBWODOM-UHFFFAOYSA-N
XLogP1.07
TPSA86.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111658150
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658095
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111657280
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658458
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111657933
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111658258
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111658166
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111987858
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111657648
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111657741
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658983
2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111662012

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (CID 111658636) is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCC(C)(O)CN1CCOCC1.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The InChIKey is GKGUANAHBWODOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-3-23-21(25-17-22(2,29)18-27-9-11-30-12-10-27)24-13-20-14-26-28(16-20)15-19-7-5-4-6-8-19/h4-8,14,16,29H,3,9-13,15,17-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine has a molecular weight of 414.55 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111658636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).