2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C22H30N6O — CID 111863842

IUPAC2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N(C)C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H30N6O/c1-4-23-22(25-17-20(27(2)3)21-7-5-16-29-21)24-14-12-18-8-10-19(11-9-18)28-15-6-13-26-28/h5-11,13,15-16,20H,4,12,14,17H2,1-3H3,(H2,23,24,25)
InChIKeyFMCRJBBKZOUXHT-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.87
Rot. Bonds9

About 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111863842) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111863842
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N(C)C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H30N6O/c1-4-23-22(25-17-20(27(2)3)21-7-5-16-29-21)24-14-12-18-8-10-19(11-9-18)28-15-6-13-26-28/h5-11,13,15-16,20H,4,12,14,17H2,1-3H3,(H2,23,24,25)
InChIKeyFMCRJBBKZOUXHT-UHFFFAOYSA-N
XLogP2.87
TPSA70.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
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

2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863841
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134143
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863982
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864156
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111998323
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864171
2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614457

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111863842) is 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN/C(=N\CC(c1ccco1)N(C)C)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is FMCRJBBKZOUXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-4-23-22(25-17-20(27(2)3)21-7-5-16-29-21)24-14-12-18-8-10-19(11-9-18)28-15-6-13-26-28/h5-11,13,15-16,20H,4,12,14,17H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 394.52 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111863842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).