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

C20H29F3N2O3 — CID 162620608

IUPACN-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide
SMILESCCc1cc(C(O)(C2CCOCC2)C(F)(F)F)c(OC)cc1/N=C/N(C)CC
InChIInChI=1S/C20H29F3N2O3/c1-5-14-11-16(18(27-4)12-17(14)24-13-25(3)6-2)19(26,20(21,22)23)15-7-9-28-10-8-15/h11-13,15,26H,5-10H2,1-4H3/b24-13+
InChIKeyQUIFLZHEFOISJO-ZMOGYAJESA-N
MW402.46 g/mol
LogP4.05
Rot. Bonds7

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

N-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide (PubChem CID 162620608) has the molecular formula C20H29F3N2O3 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide
PubChem CID162620608
Molecular FormulaC20H29F3N2O3
Molecular Weight402.46 g/mol
Exact Mass402.21
IUPAC NameN-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide
SMILESCCc1cc(C(O)(C2CCOCC2)C(F)(F)F)c(OC)cc1/N=C/N(C)CC
InChIInChI=1S/C20H29F3N2O3/c1-5-14-11-16(18(27-4)12-17(14)24-13-25(3)6-2)19(26,20(21,22)23)15-7-9-28-10-8-15/h11-13,15,26H,5-10H2,1-4H3/b24-13+
InChIKeyQUIFLZHEFOISJO-ZMOGYAJESA-N
XLogP4.05
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.05
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'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide (CID 162620608) is N-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide is CCc1cc(C(O)(C2CCOCC2)C(F)(F)F)c(OC)cc1/N=C/N(C)CC.
What is the InChIKey of N-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide?
The InChIKey is QUIFLZHEFOISJO-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H29F3N2O3/c1-5-14-11-16(18(27-4)12-17(14)24-13-25(3)6-2)19(26,20(21,22)23)15-7-9-28-10-8-15/h11-13,15,26H,5-10H2,1-4H3/b24-13+.
What are the key properties of N-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide?
N-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide has a molecular weight of 402.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-ethyl-5-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-N-methylmethanimidamide is sourced from PubChem (CID 162620608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).