N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

C25H33F3N2O5 — CID 134531818

IUPACN'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(COCCc2ccc(OC)c(OC)c2)C(F)(F)F)cc1C
InChIInChI=1S/C25H33F3N2O5/c1-7-30(3)16-29-20-14-22(33-5)19(12-17(20)2)24(31,25(26,27)28)15-35-11-10-18-8-9-21(32-4)23(13-18)34-6/h8-9,12-14,16,31H,7,10-11,15H2,1-6H3/b29-16+
InChIKeyDEEYJEAPYVZXMX-MUFRIFMGSA-N
MW498.54 g/mol
LogP4.64
Rot. Bonds12

About N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 134531818) has the molecular formula C25H33F3N2O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID134531818
Molecular FormulaC25H33F3N2O5
Molecular Weight498.54 g/mol
Exact Mass498.23
IUPAC NameN'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(COCCc2ccc(OC)c(OC)c2)C(F)(F)F)cc1C
InChIInChI=1S/C25H33F3N2O5/c1-7-30(3)16-29-20-14-22(33-5)19(12-17(20)2)24(31,25(26,27)28)15-35-11-10-18-8-9-21(32-4)23(13-18)34-6/h8-9,12-14,16,31H,7,10-11,15H2,1-6H3/b29-16+
InChIKeyDEEYJEAPYVZXMX-MUFRIFMGSA-N
XLogP4.64
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 134531818) is N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(OC)c(C(O)(COCCc2ccc(OC)c(OC)c2)C(F)(F)F)cc1C.
What is the InChIKey of N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is DEEYJEAPYVZXMX-MUFRIFMGSA-N. The full InChI is InChI=1S/C25H33F3N2O5/c1-7-30(3)16-29-20-14-22(33-5)19(12-17(20)2)24(31,25(26,27)28)15-35-11-10-18-8-9-21(32-4)23(13-18)34-6/h8-9,12-14,16,31H,7,10-11,15H2,1-6H3/b29-16+.
What are the key properties of N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 498.54 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 134531818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).