2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

C22H29F2N3O3 — CID 109491165

IUPAC2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C22H29F2N3O3/c1-4-25-22(26-13-17-8-5-6-11-20(17)30-21(23)24)27-14-19(28)16-9-7-10-18(12-16)29-15(2)3/h5-12,15,19,21,28H,4,13-14H2,1-3H3,(H2,25,26,27)
InChIKeyHLHPKYKEBJLEOL-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.86
Rot. Bonds10

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109491165) has the molecular formula C22H29F2N3O3 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID109491165
Molecular FormulaC22H29F2N3O3
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C22H29F2N3O3/c1-4-25-22(26-13-17-8-5-6-11-20(17)30-21(23)24)27-14-19(28)16-9-7-10-18(12-16)29-15(2)3/h5-12,15,19,21,28H,4,13-14H2,1-3H3,(H2,25,26,27)
InChIKeyHLHPKYKEBJLEOL-UHFFFAOYSA-N
XLogP3.86
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.86
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-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 109491339
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491117
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491887
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491699
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109492014
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491231
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491471
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491581
4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109491402
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 109491099
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110950016

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (CID 109491165) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccccc1OC(F)F)NCC(O)c1cccc(OC(C)C)c1.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is HLHPKYKEBJLEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O3/c1-4-25-22(26-13-17-8-5-6-11-20(17)30-21(23)24)27-14-19(28)16-9-7-10-18(12-16)29-15(2)3/h5-12,15,19,21,28H,4,13-14H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 421.49 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109491165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).