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

C19H27F2N5O2 — CID 109493871

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H27F2N5O2/c1-4-22-19(25-12-17-23-9-10-26(17)18(20)21)24-11-16(27)14-5-7-15(8-6-14)28-13(2)3/h5-10,13,16,18,27H,4,11-12H2,1-3H3,(H2,22,24,25)
InChIKeyUZCOVQDNHRRODU-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.85
Rot. Bonds9

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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109493871) has the molecular formula C19H27F2N5O2 and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID109493871
Molecular FormulaC19H27F2N5O2
Molecular Weight395.45 g/mol
Exact Mass395.21
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H27F2N5O2/c1-4-22-19(25-12-17-23-9-10-26(17)18(20)21)24-11-16(27)14-5-7-15(8-6-14)28-13(2)3/h5-10,13,16,18,27H,4,11-12H2,1-3H3,(H2,22,24,25)
InChIKeyUZCOVQDNHRRODU-UHFFFAOYSA-N
XLogP2.85
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.85
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-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491581
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 109493673
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-(2,2-diphenylethyl)-3-ethylguanidine
CID 111357016
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685110
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276891
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,3-diphenylpropyl)-3-ethylguanidine;hydroiodide
CID 109389612
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-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 110944014
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109494134

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (CID 109493871) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1nccn1C(F)F)NCC(O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is UZCOVQDNHRRODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N5O2/c1-4-22-19(25-12-17-23-9-10-26(17)18(20)21)24-11-16(27)14-5-7-15(8-6-14)28-13(2)3/h5-10,13,16,18,27H,4,11-12H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 395.45 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109493871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).