1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one

C18H21BrN4O2 — CID 133370407

IUPAC1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNc2ccc3cccc(Br)c3n2)CC1
InChIInChI=1S/C18H21BrN4O2/c1-13(24)22-9-11-23(12-10-22)17(25)7-8-20-16-6-5-14-3-2-4-15(19)18(14)21-16/h2-6H,7-12H2,1H3,(H,20,21)
InChIKeyOULODYAPKZIFBN-UHFFFAOYSA-N
MW405.30 g/mol
LogP2.49
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one

1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one (PubChem CID 133370407) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one
PubChem CID133370407
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNc2ccc3cccc(Br)c3n2)CC1
InChIInChI=1S/C18H21BrN4O2/c1-13(24)22-9-11-23(12-10-22)17(25)7-8-20-16-6-5-14-3-2-4-15(19)18(14)21-16/h2-6H,7-12H2,1H3,(H,20,21)
InChIKeyOULODYAPKZIFBN-UHFFFAOYSA-N
XLogP2.49
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one
CID 109018200
(2S)-1-[(8-bromoquinolin-2-yl)amino]-3-methoxypropan-2-ol
CID 97062756
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide
CID 72688858
1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one
CID 109018174
1-(4-acetylpiperazin-1-yl)-3-[(5-bromo-3-pyridinyl)amino]propan-1-one
CID 133320791
6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-2-carbonitrile
CID 112692141
ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
CID 109029092
1-(4-acetylpiperazin-1-yl)-3-(2-methyl-6-propan-2-ylanilino)propan-1-one
CID 109018185
1-(4-acetylpiperazin-1-yl)-3-(1-phenylethylamino)propan-1-one
CID 109018108
3-[(5-acetyl-2-pyridinyl)amino]-1-(azepan-1-yl)propan-1-one
CID 136519955
3-[(5-bromo-2-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 112692551
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-phenylsulfanylacetamide
CID 56783474

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one (CID 133370407) is 1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one is CC(=O)N1CCN(C(=O)CCNc2ccc3cccc(Br)c3n2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one?
The InChIKey is OULODYAPKZIFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-13(24)22-9-11-23(12-10-22)17(25)7-8-20-16-6-5-14-3-2-4-15(19)18(14)21-16/h2-6H,7-12H2,1H3,(H,20,21).
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one?
1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one has a molecular weight of 405.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one is sourced from PubChem (CID 133370407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).