1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

C21H30N4O — CID 109492874

IUPAC1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H30N4O/c1-5-22-20(24-14-18-8-6-7-13-23-18)25-15-19(26)16-9-11-17(12-10-16)21(2,3)4/h6-13,19,26H,5,14-15H2,1-4H3,(H2,22,24,25)
InChIKeyWNJOFCSFLPZYFJ-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.17
Rot. Bonds6

About 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 109492874) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
PubChem CID109492874
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H30N4O/c1-5-22-20(24-14-18-8-6-7-13-23-18)25-15-19(26)16-9-11-17(12-10-16)21(2,3)4/h6-13,19,26H,5,14-15H2,1-4H3,(H2,22,24,25)
InChIKeyWNJOFCSFLPZYFJ-UHFFFAOYSA-N
XLogP3.17
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969673
1-ethyl-3-(2-ethylbutyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111547627
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine
CID 109493067
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 109492907
1-[2-(2,6-dichlorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970221
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969992
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109493238
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969991
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493273

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (CID 109492874) is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)NCC(O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is WNJOFCSFLPZYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-5-22-20(24-14-18-8-6-7-13-23-18)25-15-19(26)16-9-11-17(12-10-16)21(2,3)4/h6-13,19,26H,5,14-15H2,1-4H3,(H2,22,24,25).
What are the key properties of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 109492874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).