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

C22H24N2O2 — CID 11725323

IUPAC1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C(C)O)cccc2c1Nc1ccccc1C
InChIInChI=1S/C22H24N2O2/c1-4-8-20(26)18-13-23-21-16(15(3)25)10-7-11-17(21)22(18)24-19-12-6-5-9-14(19)2/h5-7,9-13,15,25H,4,8H2,1-3H3,(H,23,24)
InChIKeyDQMLQJOKAZPMAZ-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.32
Rot. Bonds6

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

1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 11725323) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID11725323
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C(C)O)cccc2c1Nc1ccccc1C
InChIInChI=1S/C22H24N2O2/c1-4-8-20(26)18-13-23-21-16(15(3)25)10-7-11-17(21)22(18)24-19-12-6-5-9-14(19)2/h5-7,9-13,15,25H,4,8H2,1-3H3,(H,23,24)
InChIKeyDQMLQJOKAZPMAZ-UHFFFAOYSA-N
XLogP5.32
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (CID 11725323) is 1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(C(C)O)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is DQMLQJOKAZPMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-4-8-20(26)18-13-23-21-16(15(3)25)10-7-11-17(21)22(18)24-19-12-6-5-9-14(19)2/h5-7,9-13,15,25H,4,8H2,1-3H3,(H,23,24).
What are the key properties of 1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 348.45 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(1-hydroxyethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 11725323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).