2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid

C13H15Br2N3O3 — CID 107601827

IUPAC2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)Nc2c(Br)cccc2Br)CC1
InChIInChI=1S/C13H15Br2N3O3/c14-9-2-1-3-10(15)12(9)16-13(21)18-6-4-17(5-7-18)8-11(19)20/h1-3H,4-8H2,(H,16,21)(H,19,20)
InChIKeyNMIGPJADNKHULI-UHFFFAOYSA-N
MW421.09 g/mol
LogP2.45
Rot. Bonds3

About 2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid

2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid (PubChem CID 107601827) has the molecular formula C13H15Br2N3O3 and a molecular weight of 421.09 g/mol. Its IUPAC name is 2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid
PubChem CID107601827
Molecular FormulaC13H15Br2N3O3
Molecular Weight421.09 g/mol
Exact Mass418.95
IUPAC Name2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)Nc2c(Br)cccc2Br)CC1
InChIInChI=1S/C13H15Br2N3O3/c14-9-2-1-3-10(15)12(9)16-13(21)18-6-4-17(5-7-18)8-11(19)20/h1-3H,4-8H2,(H,16,21)(H,19,20)
InChIKeyNMIGPJADNKHULI-UHFFFAOYSA-N
XLogP2.45
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.09
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61182202
2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61189511
2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 107949001
N-(2-bromophenyl)-4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 86986351
2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823246
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 62812742
2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 61196137
2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61186245
2-[4-[(4-chloro-3-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61468063
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
2-[2-[(2,6-dibromophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 107602497
ethyl 2-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 3702390

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid (CID 107601827) is 2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)Nc2c(Br)cccc2Br)CC1.
What is the InChIKey of 2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is NMIGPJADNKHULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3O3/c14-9-2-1-3-10(15)12(9)16-13(21)18-6-4-17(5-7-18)8-11(19)20/h1-3H,4-8H2,(H,16,21)(H,19,20).
What are the key properties of 2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid?
2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 421.09 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 107601827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).