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

C14H18BrN3O3 — CID 61182202

IUPAC2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESCc1ccc(NC(=O)N2CCN(CC(=O)O)CC2)c(Br)c1
InChIInChI=1S/C14H18BrN3O3/c1-10-2-3-12(11(15)8-10)16-14(21)18-6-4-17(5-7-18)9-13(19)20/h2-3,8H,4-7,9H2,1H3,(H,16,21)(H,19,20)
InChIKeyGFIZSFXDYULAGQ-UHFFFAOYSA-N
MW356.22 g/mol
LogP1.99
Rot. Bonds3

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

2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid (PubChem CID 61182202) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
PubChem CID61182202
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESCc1ccc(NC(=O)N2CCN(CC(=O)O)CC2)c(Br)c1
InChIInChI=1S/C14H18BrN3O3/c1-10-2-3-12(11(15)8-10)16-14(21)18-6-4-17(5-7-18)9-13(19)20/h2-3,8H,4-7,9H2,1H3,(H,16,21)(H,19,20)
InChIKeyGFIZSFXDYULAGQ-UHFFFAOYSA-N
XLogP1.99
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 113103375
2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61189511
2-[4-[(2,6-dibromophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 107601827
N-(2-bromo-4-methylphenyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 36875427
2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58121003
2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61186245
2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61372529
N-(2-bromo-4-methylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266537
N-(2-bromo-4-methylphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923517
(2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30739088
N-(2-bromo-4-methylphenyl)-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 142744619
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 62812742

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid (CID 61182202) is 2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid is Cc1ccc(NC(=O)N2CCN(CC(=O)O)CC2)c(Br)c1.
What is the InChIKey of 2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is GFIZSFXDYULAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-10-2-3-12(11(15)8-10)16-14(21)18-6-4-17(5-7-18)9-13(19)20/h2-3,8H,4-7,9H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 356.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 61182202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).