2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C22H26ClN5O — CID 111998323

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H26ClN5O/c1-2-24-22(26-16-21(29)18-6-8-19(23)9-7-18)25-14-12-17-4-10-20(11-5-17)28-15-3-13-27-28/h3-11,13,15,21,29H,2,12,14,16H2,1H3,(H2,24,25,26)
InChIKeyCQFLKCIHFAYZMC-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.36
Rot. Bonds8

About 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111998323) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111998323
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H26ClN5O/c1-2-24-22(26-16-21(29)18-6-8-19(23)9-7-18)25-14-12-17-4-10-20(11-5-17)28-15-3-13-27-28/h3-11,13,15,21,29H,2,12,14,16H2,1H3,(H2,24,25,26)
InChIKeyCQFLKCIHFAYZMC-UHFFFAOYSA-N
XLogP3.36
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863982
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
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863842
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
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863841
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864171
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864156
1-ethyl-2-[(1-methylpiperidin-4-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864353
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136014

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111998323) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is CQFLKCIHFAYZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-2-24-22(26-16-21(29)18-6-8-19(23)9-7-18)25-14-12-17-4-10-20(11-5-17)28-15-3-13-27-28/h3-11,13,15,21,29H,2,12,14,16H2,1H3,(H2,24,25,26).
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 411.94 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111998323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).