1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine

C26H35N5O — CID 109493238

IUPAC1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35N5O/c1-5-28-25(30-17-24(32)22-10-12-23(13-11-22)26(2,3)4)29-16-20-6-8-21(9-7-20)18-31-15-14-27-19-31/h6-15,19,24,32H,5,16-18H2,1-4H3,(H2,28,29,30)
InChIKeyXKMNISQVOSYYAO-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.02
Rot. Bonds8

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

1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 109493238) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID109493238
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35N5O/c1-5-28-25(30-17-24(32)22-10-12-23(13-11-22)26(2,3)4)29-16-20-6-8-21(9-7-20)18-31-15-14-27-19-31/h6-15,19,24,32H,5,16-18H2,1-4H3,(H2,28,29,30)
InChIKeyXKMNISQVOSYYAO-UHFFFAOYSA-N
XLogP4.02
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.02
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-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109492667
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178085
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109417242
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609773
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 109493104
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109493181
1-ethyl-3-(2-ethylbutyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111891915
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 109492874
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111896453
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109493024
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (CID 109493238) is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC(O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is XKMNISQVOSYYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c1-5-28-25(30-17-24(32)22-10-12-23(13-11-22)26(2,3)4)29-16-20-6-8-21(9-7-20)18-31-15-14-27-19-31/h6-15,19,24,32H,5,16-18H2,1-4H3,(H2,28,29,30).
What are the key properties of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 433.60 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109493238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).