2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

C20H29ClN6O — CID 111994161

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCc2nc(C(C)C)nn2C1
InChIInChI=1S/C20H29ClN6O/c1-4-22-20(23-11-17(28)14-5-7-15(21)8-6-14)24-16-9-10-18-25-19(13(2)3)26-27(18)12-16/h5-8,13,16-17,28H,4,9-12H2,1-3H3,(H2,22,23,24)
InChIKeyUXICLDILOWCKNY-UHFFFAOYSA-N
MW404.95 g/mol
LogP2.66
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (PubChem CID 111994161) has the molecular formula C20H29ClN6O and a molecular weight of 404.95 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
PubChem CID111994161
Molecular FormulaC20H29ClN6O
Molecular Weight404.95 g/mol
Exact Mass404.21
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCc2nc(C(C)C)nn2C1
InChIInChI=1S/C20H29ClN6O/c1-4-22-20(23-11-17(28)14-5-7-15(21)8-6-14)24-16-9-10-18-25-19(13(2)3)26-27(18)12-16/h5-8,13,16-17,28H,4,9-12H2,1-3H3,(H2,22,23,24)
InChIKeyUXICLDILOWCKNY-UHFFFAOYSA-N
XLogP2.66
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 52.66
H-Bond Donors ≤ 53
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

1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111994157
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111994277
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111994155
1-ethyl-2-(2-ethylbutyl)-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 111995592
2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041145
1-ethyl-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111994151
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 110055850
1-cyclobutyl-2-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 119154047
N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111995906
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111990579
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111989979
1-(2-ethylbutyl)-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111995559

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (CID 111994161) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCc2nc(C(C)C)nn2C1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The InChIKey is UXICLDILOWCKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O/c1-4-22-20(23-11-17(28)14-5-7-15(21)8-6-14)24-16-9-10-18-25-19(13(2)3)26-27(18)12-16/h5-8,13,16-17,28H,4,9-12H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine has a molecular weight of 404.95 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is sourced from PubChem (CID 111994161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).