1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

C25H30N4O2 — CID 127044468

IUPAC1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(c2cc(NCCO)c3ccccc3n2)CC1)c1ccccc1
InChIInChI=1S/C25H30N4O2/c1-25(2,19-8-4-3-5-9-19)24(31)29-15-13-28(14-16-29)23-18-22(26-12-17-30)20-10-6-7-11-21(20)27-23/h3-11,18,30H,12-17H2,1-2H3,(H,26,27)
InChIKeyAKNKEDDKBCWQDR-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.27
Rot. Bonds6

About 1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 127044468) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID127044468
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(c2cc(NCCO)c3ccccc3n2)CC1)c1ccccc1
InChIInChI=1S/C25H30N4O2/c1-25(2,19-8-4-3-5-9-19)24(31)29-15-13-28(14-16-29)23-18-22(26-12-17-30)20-10-6-7-11-21(20)27-23/h3-11,18,30H,12-17H2,1-2H3,(H,26,27)
InChIKeyAKNKEDDKBCWQDR-UHFFFAOYSA-N
XLogP3.27
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 127044468) is 1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(c2cc(NCCO)c3ccccc3n2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is AKNKEDDKBCWQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-25(2,19-8-4-3-5-9-19)24(31)29-15-13-28(14-16-29)23-18-22(26-12-17-30)20-10-6-7-11-21(20)27-23/h3-11,18,30H,12-17H2,1-2H3,(H,26,27).
What are the key properties of 1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 418.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxyethylamino)quinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 127044468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).