2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C23H30N6 — CID 111864156

IUPAC2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H30N6/c1-4-24-23(26-18-20-8-10-21(11-9-20)28(2)3)25-16-14-19-6-12-22(13-7-19)29-17-5-15-27-29/h5-13,15,17H,4,14,16,18H2,1-3H3,(H2,24,25,26)
InChIKeyKKZLUVGBUVYOPF-UHFFFAOYSA-N
MW390.54 g/mol
LogP3.24
Rot. Bonds8

About 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111864156) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111864156
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H30N6/c1-4-24-23(26-18-20-8-10-21(11-9-20)28(2)3)25-16-14-19-6-12-22(13-7-19)29-17-5-15-27-29/h5-13,15,17H,4,14,16,18H2,1-3H3,(H2,24,25,26)
InChIKeyKKZLUVGBUVYOPF-UHFFFAOYSA-N
XLogP3.24
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111864489
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111340619
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792177
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111864184
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863667
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863982
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864623

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111864156) is 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(N(C)C)cc1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is KKZLUVGBUVYOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6/c1-4-24-23(26-18-20-8-10-21(11-9-20)28(2)3)25-16-14-19-6-12-22(13-7-19)29-17-5-15-27-29/h5-13,15,17H,4,14,16,18H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 390.54 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111864156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).