N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline

C28H31FN2O2 — CID 58027196

IUPACN-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NCc1c(-c2ccc(F)cc2OC)ccc2c1C(C)=CC(C)(C)N2
InChIInChI=1S/C28H31FN2O2/c1-17-7-12-25(32-5)24(13-17)30-16-22-20(21-9-8-19(29)14-26(21)33-6)10-11-23-27(22)18(2)15-28(3,4)31-23/h7-15,30-31H,16H2,1-6H3
InChIKeyHCVMWHMYXUNDBO-UHFFFAOYSA-N
MW446.57 g/mol
LogP7.04
Rot. Bonds6

About N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline

N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline (PubChem CID 58027196) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline.

Molecular Properties

Compound NameN-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline
PubChem CID58027196
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC NameN-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NCc1c(-c2ccc(F)cc2OC)ccc2c1C(C)=CC(C)(C)N2
InChIInChI=1S/C28H31FN2O2/c1-17-7-12-25(32-5)24(13-17)30-16-22-20(21-9-8-19(29)14-26(21)33-6)10-11-23-27(22)18(2)15-28(3,4)31-23/h7-15,30-31H,16H2,1-6H3
InChIKeyHCVMWHMYXUNDBO-UHFFFAOYSA-N
XLogP7.04
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline?
The IUPAC name of N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline (CID 58027196) is N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline.
What is the SMILES notation for N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline?
The canonical SMILES for N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline is COc1ccc(C)cc1NCc1c(-c2ccc(F)cc2OC)ccc2c1C(C)=CC(C)(C)N2.
What is the InChIKey of N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline?
The InChIKey is HCVMWHMYXUNDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-17-7-12-25(32-5)24(13-17)30-16-22-20(21-9-8-19(29)14-26(21)33-6)10-11-23-27(22)18(2)15-28(3,4)31-23/h7-15,30-31H,16H2,1-6H3.
What are the key properties of N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline?
N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline has a molecular weight of 446.57 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline is sourced from PubChem (CID 58027196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).