2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid

C14H17BrN2O4 — CID 115368600

IUPAC2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C14H17BrN2O4/c1-21-12-8-10(15)2-3-11(12)14(20)17-6-4-16(5-7-17)9-13(18)19/h2-3,8H,4-7,9H2,1H3,(H,18,19)
InChIKeyIKEBXXPEYFTOHG-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.30
Rot. Bonds4

About 2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid

2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid (PubChem CID 115368600) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid
PubChem CID115368600
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C14H17BrN2O4/c1-21-12-8-10(15)2-3-11(12)14(20)17-6-4-16(5-7-17)9-13(18)19/h2-3,8H,4-7,9H2,1H3,(H,18,19)
InChIKeyIKEBXXPEYFTOHG-UHFFFAOYSA-N
XLogP1.30
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
CID 115368654
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 78988550
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 60541476
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718
(4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 115369585
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone
CID 119663049
(5-bromo-2-hydroxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 52892945

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid (CID 115368600) is 2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid is COc1cc(Br)ccc1C(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid?
The InChIKey is IKEBXXPEYFTOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-21-12-8-10(15)2-3-11(12)14(20)17-6-4-16(5-7-17)9-13(18)19/h2-3,8H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid?
2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid has a molecular weight of 357.20 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 115368600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).