1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one

C18H26BrN3O3 — CID 86919742

IUPAC1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one
SMILESCOc1ccc(C(C)NC(C)C(=O)N2CCN(C(C)=O)CC2)cc1Br
InChIInChI=1S/C18H26BrN3O3/c1-12(15-5-6-17(25-4)16(19)11-15)20-13(2)18(24)22-9-7-21(8-10-22)14(3)23/h5-6,11-13,20H,7-10H2,1-4H3
InChIKeyGQZOMYBPJJKZDD-UHFFFAOYSA-N
MW412.33 g/mol
LogP2.19
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one

1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one (PubChem CID 86919742) has the molecular formula C18H26BrN3O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one
PubChem CID86919742
Molecular FormulaC18H26BrN3O3
Molecular Weight412.33 g/mol
Exact Mass411.12
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one
SMILESCOc1ccc(C(C)NC(C)C(=O)N2CCN(C(C)=O)CC2)cc1Br
InChIInChI=1S/C18H26BrN3O3/c1-12(15-5-6-17(25-4)16(19)11-15)20-13(2)18(24)22-9-7-21(8-10-22)14(3)23/h5-6,11-13,20H,7-10H2,1-4H3
InChIKeyGQZOMYBPJJKZDD-UHFFFAOYSA-N
XLogP2.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one with MolForge

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Related Compounds

(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 9001696
methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate
CID 9001749
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide
CID 115574026
(2S)-1-(4-acetylpiperazin-1-yl)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propan-1-one
CID 129370471
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide
CID 9001543
(2R)-N-(3-acetylphenyl)-2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanamide
CID 9001274
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide
CID 9001487
(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9001411
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one (CID 86919742) is 1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one is COc1ccc(C(C)NC(C)C(=O)N2CCN(C(C)=O)CC2)cc1Br.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one?
The InChIKey is GQZOMYBPJJKZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O3/c1-12(15-5-6-17(25-4)16(19)11-15)20-13(2)18(24)22-9-7-21(8-10-22)14(3)23/h5-6,11-13,20H,7-10H2,1-4H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one?
1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one has a molecular weight of 412.33 g/mol, XLogP of 2.19, 5 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)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one is sourced from PubChem (CID 86919742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).