1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine

C22H35N5O2 — CID 109493673

IUPAC1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1CC(C)C)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H35N5O2/c1-6-23-22(26-14-21-24-11-12-27(21)15-16(2)3)25-13-20(28)18-7-9-19(10-8-18)29-17(4)5/h7-12,16-17,20,28H,6,13-15H2,1-5H3,(H2,23,25,26)
InChIKeyFBMZQUQRXRSHAE-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.12
Rot. Bonds10

About 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine (PubChem CID 109493673) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
PubChem CID109493673
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1CC(C)C)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H35N5O2/c1-6-23-22(26-14-21-24-11-12-27(21)15-16(2)3)25-13-20(28)18-7-9-19(10-8-18)29-17(4)5/h7-12,16-17,20,28H,6,13-15H2,1-5H3,(H2,23,25,26)
InChIKeyFBMZQUQRXRSHAE-UHFFFAOYSA-N
XLogP3.12
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.12
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

2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493986
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493871
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111775325
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774629
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109493504
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491581
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493539
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109494468
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493532
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109494134
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 109493486
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111775411

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine (CID 109493673) is 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nccn1CC(C)C)NCC(O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The InChIKey is FBMZQUQRXRSHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-6-23-22(26-14-21-24-11-12-27(21)15-16(2)3)25-13-20(28)18-7-9-19(10-8-18)29-17(4)5/h7-12,16-17,20,28H,6,13-15H2,1-5H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine has a molecular weight of 401.56 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine is sourced from PubChem (CID 109493673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).