1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one

C15H20BrN3O2 — CID 109018200

IUPAC1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrN3O2/c1-12(20)18-8-10-19(11-9-18)15(21)6-7-17-14-4-2-13(16)3-5-14/h2-5,17H,6-11H2,1H3
InChIKeyGHAINBMDPYOVIK-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.94
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one

1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one (PubChem CID 109018200) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one
PubChem CID109018200
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrN3O2/c1-12(20)18-8-10-19(11-9-18)15(21)6-7-17-14-4-2-13(16)3-5-14/h2-5,17H,6-11H2,1H3
InChIKeyGHAINBMDPYOVIK-UHFFFAOYSA-N
XLogP1.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109017571
1-(4-methylpiperazin-1-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propan-1-one
CID 109017319
3-(4-acetylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027275
3-(4-bromoanilino)propanamide;ethane
CID 169234714
4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017909
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017850
1-(4-acetylpiperazin-1-yl)-3-[(8-bromoquinolin-2-yl)amino]propan-1-one
CID 133370407
3-(4-tert-butylanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109028387
1-(4-acetylpiperazin-1-yl)-2-[4-(trifluoromethyl)anilino]ethanone
CID 108996185
1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one
CID 60894223

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one (CID 109018200) is 1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one is CC(=O)N1CCN(C(=O)CCNc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one?
The InChIKey is GHAINBMDPYOVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-12(20)18-8-10-19(11-9-18)15(21)6-7-17-14-4-2-13(16)3-5-14/h2-5,17H,6-11H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one?
1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one has a molecular weight of 354.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one is sourced from PubChem (CID 109018200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).