1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one

C21H21FN2O2 — CID 10089362

IUPAC1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(CO)cccc2c1Nc1ccc(F)cc1C
InChIInChI=1S/C21H21FN2O2/c1-3-5-19(26)17-11-23-20-14(12-25)6-4-7-16(20)21(17)24-18-9-8-15(22)10-13(18)2/h4,6-11,25H,3,5,12H2,1-2H3,(H,23,24)
InChIKeyJXNKXDVVJNLNQJ-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.90
Rot. Bonds6

About 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one

1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one (PubChem CID 10089362) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one
PubChem CID10089362
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(CO)cccc2c1Nc1ccc(F)cc1C
InChIInChI=1S/C21H21FN2O2/c1-3-5-19(26)17-11-23-20-14(12-25)6-4-7-16(20)21(17)24-18-9-8-15(22)10-13(18)2/h4,6-11,25H,3,5,12H2,1-2H3,(H,23,24)
InChIKeyJXNKXDVVJNLNQJ-UHFFFAOYSA-N
XLogP4.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Floctafenine
CID 3360
Pf-05105679
CID 60195662
Ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
CID 1568488
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}ethan-1-ol
CID 23648485
{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}methanol
CID 23648487
AMPD2 Inhibitor
CID 91970656
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
4-(3-Dimethylamino-propylamino)-benzo[h]quinoline-3-carboxylic acid ethyl ester
CID 1561354
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
Ethyl 6-methyl-4-{[4-(4-morpholinyl)phenyl]amino}-3-quinolinecarboxylate
CID 1190554

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one (CID 10089362) is 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(CO)cccc2c1Nc1ccc(F)cc1C.
What is the InChIKey of 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one?
The InChIKey is JXNKXDVVJNLNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-3-5-19(26)17-11-23-20-14(12-25)6-4-7-16(20)21(17)24-18-9-8-15(22)10-13(18)2/h4,6-11,25H,3,5,12H2,1-2H3,(H,23,24).
What are the key properties of 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one?
1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one has a molecular weight of 352.41 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-methylanilino)-8-(hydroxymethyl)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10089362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).