5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one

C24H40N2O3 — CID 140944942

IUPAC5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(C)OC(COc1cccc2c1CCC(=O)N2)CN(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H40N2O3/c1-22(2,3)26(23(4,5)6)15-17(29-24(7,8)9)16-28-20-12-10-11-19-18(20)13-14-21(27)25-19/h10-12,17H,13-16H2,1-9H3,(H,25,27)
InChIKeyFKYKUXKYCDIVSQ-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.03
Rot. Bonds6

About 5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one

5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 140944942) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is 5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID140944942
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Name5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(C)OC(COc1cccc2c1CCC(=O)N2)CN(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H40N2O3/c1-22(2,3)26(23(4,5)6)15-17(29-24(7,8)9)16-28-20-12-10-11-19-18(20)13-14-21(27)25-19/h10-12,17H,13-16H2,1-9H3,(H,25,27)
InChIKeyFKYKUXKYCDIVSQ-UHFFFAOYSA-N
XLogP5.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one (CID 140944942) is 5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one is CC(C)(C)OC(COc1cccc2c1CCC(=O)N2)CN(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is FKYKUXKYCDIVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-22(2,3)26(23(4,5)6)15-17(29-24(7,8)9)16-28-20-12-10-11-19-18(20)13-14-21(27)25-19/h10-12,17H,13-16H2,1-9H3,(H,25,27).
What are the key properties of 5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one?
5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 404.60 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 140944942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).