2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine

C17H32N6O2 — CID 111083643

IUPAC2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCOCCn1nc(C)c(C/N=C(\N)NCCCN2CCOCC2)c1C
InChIInChI=1S/C17H32N6O2/c1-14-16(15(2)23(21-14)9-10-24-3)13-20-17(18)19-5-4-6-22-7-11-25-12-8-22/h4-13H2,1-3H3,(H3,18,19,20)
InChIKeyQFOOWJSVYIUPQL-UHFFFAOYSA-N
MW352.48 g/mol
LogP0.27
Rot. Bonds9

About 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine

2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111083643) has the molecular formula C17H32N6O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111083643
Molecular FormulaC17H32N6O2
Molecular Weight352.48 g/mol
Exact Mass352.26
IUPAC Name2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCOCCn1nc(C)c(C/N=C(\N)NCCCN2CCOCC2)c1C
InChIInChI=1S/C17H32N6O2/c1-14-16(15(2)23(21-14)9-10-24-3)13-20-17(18)19-5-4-6-22-7-11-25-12-8-22/h4-13H2,1-3H3,(H3,18,19,20)
InChIKeyQFOOWJSVYIUPQL-UHFFFAOYSA-N
XLogP0.27
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111801215
2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine
CID 111083625
2-[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111037016
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111817363
2-[(5-methylthiophen-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111046021
1,1-diethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111083629
1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111083636
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111070163
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952867
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111098935
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 111083643) is 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine is COCCn1nc(C)c(C/N=C(\N)NCCCN2CCOCC2)c1C.
What is the InChIKey of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is QFOOWJSVYIUPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O2/c1-14-16(15(2)23(21-14)9-10-24-3)13-20-17(18)19-5-4-6-22-7-11-25-12-8-22/h4-13H2,1-3H3,(H3,18,19,20).
What are the key properties of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 352.48 g/mol, XLogP of 0.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111083643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).