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

C28H31FN2O2 — CID 58027086

IUPACN-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-5-methoxy-2-methylaniline
SMILESCOc1ccc(C)c(NCc2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c1
InChIInChI=1S/C28H31FN2O2/c1-17-7-9-20(32-5)14-25(17)30-16-23-21(22-10-8-19(29)13-26(22)33-6)11-12-24-27(23)18(2)15-28(3,4)31-24/h7-15,30-31H,16H2,1-6H3
InChIKeyQUOWWARWIFCCIN-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]-5-methoxy-2-methylaniline

N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-5-methoxy-2-methylaniline (PubChem CID 58027086) 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]-5-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-5-methoxy-2-methylaniline
PubChem CID58027086
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]-5-methoxy-2-methylaniline
SMILESCOc1ccc(C)c(NCc2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c1
InChIInChI=1S/C28H31FN2O2/c1-17-7-9-20(32-5)14-25(17)30-16-23-21(22-10-8-19(29)13-26(22)33-6)11-12-24-27(23)18(2)15-28(3,4)31-24/h7-15,30-31H,16H2,1-6H3
InChIKeyQUOWWARWIFCCIN-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]-5-methoxy-2-methylaniline?
The IUPAC name of N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-5-methoxy-2-methylaniline (CID 58027086) is N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-5-methoxy-2-methylaniline.
What is the SMILES notation for N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-5-methoxy-2-methylaniline?
The canonical SMILES for N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-5-methoxy-2-methylaniline is COc1ccc(C)c(NCc2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c1.
What is the InChIKey of N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-5-methoxy-2-methylaniline?
The InChIKey is QUOWWARWIFCCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-17-7-9-20(32-5)14-25(17)30-16-23-21(22-10-8-19(29)13-26(22)33-6)11-12-24-27(23)18(2)15-28(3,4)31-24/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]-5-methoxy-2-methylaniline?
N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-5-methoxy-2-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]-5-methoxy-2-methylaniline is sourced from PubChem (CID 58027086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).