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

C23H24N2O3 — CID 10068123

IUPAC1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C3COCO3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C23H24N2O3/c1-3-7-20(26)18-12-24-22-16(21-13-27-14-28-21)9-6-10-17(22)23(18)25-19-11-5-4-8-15(19)2/h4-6,8-12,21H,3,7,13-14H2,1-2H3,(H,24,25)
InChIKeyOJOCJZXWFFCESP-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.32
Rot. Bonds6

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

1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 10068123) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID10068123
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C3COCO3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C23H24N2O3/c1-3-7-20(26)18-12-24-22-16(21-13-27-14-28-21)9-6-10-17(22)23(18)25-19-11-5-4-8-15(19)2/h4-6,8-12,21H,3,7,13-14H2,1-2H3,(H,24,25)
InChIKeyOJOCJZXWFFCESP-UHFFFAOYSA-N
XLogP5.32
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (CID 10068123) is 1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(C3COCO3)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is OJOCJZXWFFCESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-7-20(26)18-12-24-22-16(21-13-27-14-28-21)9-6-10-17(22)23(18)25-19-11-5-4-8-15(19)2/h4-6,8-12,21H,3,7,13-14H2,1-2H3,(H,24,25).
What are the key properties of 1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 376.46 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(1,3-dioxolan-4-yl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10068123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).