N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide

C21H25F3N2O3 — CID 146403244

IUPACN-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(COc2ccccc2)C(F)(F)F)cc1C
InChIInChI=1S/C21H25F3N2O3/c1-5-26(3)14-25-18-12-19(28-4)17(11-15(18)2)20(27,21(22,23)24)13-29-16-9-7-6-8-10-16/h6-12,14,27H,5,13H2,1-4H3/b25-14+
InChIKeyYDAGKBVPXMBQMC-AFUMVMLFSA-N
MW410.44 g/mol
LogP4.44
Rot. Bonds8

About N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide

N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide (PubChem CID 146403244) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide
PubChem CID146403244
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC NameN-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(COc2ccccc2)C(F)(F)F)cc1C
InChIInChI=1S/C21H25F3N2O3/c1-5-26(3)14-25-18-12-19(28-4)17(11-15(18)2)20(27,21(22,23)24)13-29-16-9-7-6-8-10-16/h6-12,14,27H,5,13H2,1-4H3/b25-14+
InChIKeyYDAGKBVPXMBQMC-AFUMVMLFSA-N
XLogP4.44
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide (CID 146403244) is N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(OC)c(C(O)(COc2ccccc2)C(F)(F)F)cc1C.
What is the InChIKey of N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide?
The InChIKey is YDAGKBVPXMBQMC-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-5-26(3)14-25-18-12-19(28-4)17(11-15(18)2)20(27,21(22,23)24)13-29-16-9-7-6-8-10-16/h6-12,14,27H,5,13H2,1-4H3/b25-14+.
What are the key properties of N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide?
N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide has a molecular weight of 410.44 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-phenoxypropan-2-yl)phenyl]-N-methylmethanimidamide is sourced from PubChem (CID 146403244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).