1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

C17H22F3N5O3 — CID 111046685

IUPAC1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)cc1OC
InChIInChI=1S/C17H22F3N5O3/c1-25-9-8-22-14(25)16(26,17(18,19)20)6-7-23-15(21)24-11-4-5-12(27-2)13(10-11)28-3/h4-5,8-10,26H,6-7H2,1-3H3,(H3,21,23,24)
InChIKeyXEQSZIARAQQQKH-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.00
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (PubChem CID 111046685) has the molecular formula C17H22F3N5O3 and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
PubChem CID111046685
Molecular FormulaC17H22F3N5O3
Molecular Weight401.39 g/mol
Exact Mass401.17
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)cc1OC
InChIInChI=1S/C17H22F3N5O3/c1-25-9-8-22-14(25)16(26,17(18,19)20)6-7-23-15(21)24-11-4-5-12(27-2)13(10-11)28-3/h4-5,8-10,26H,6-7H2,1-3H3,(H3,21,23,24)
InChIKeyXEQSZIARAQQQKH-UHFFFAOYSA-N
XLogP2.00
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046674
1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046696
2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046706
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55955504
N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide
CID 111046709
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
CID 110906421
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111273007
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382
1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805639
1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066486

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (CID 111046685) is 1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is COc1ccc(N/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The InChIKey is XEQSZIARAQQQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O3/c1-25-9-8-22-14(25)16(26,17(18,19)20)6-7-23-15(21)24-11-4-5-12(27-2)13(10-11)28-3/h4-5,8-10,26H,6-7H2,1-3H3,(H3,21,23,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine has a molecular weight of 401.39 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111046685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).