2-bromo-N-(4-piperazin-1-ylphenyl)propanamide

C13H18BrN3O — CID 57161707

IUPAC2-bromo-N-(4-piperazin-1-ylphenyl)propanamide
SMILESCC(Br)C(=O)Nc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C13H18BrN3O/c1-10(14)13(18)16-11-2-4-12(5-3-11)17-8-6-15-7-9-17/h2-5,10,15H,6-9H2,1H3,(H,16,18)
InChIKeyGNLPQFYNSWMUKB-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.82
Rot. Bonds3

About 2-bromo-N-(4-piperazin-1-ylphenyl)propanamide

2-bromo-N-(4-piperazin-1-ylphenyl)propanamide (PubChem CID 57161707) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-N-(4-piperazin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(4-piperazin-1-ylphenyl)propanamide
PubChem CID57161707
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-bromo-N-(4-piperazin-1-ylphenyl)propanamide
SMILESCC(Br)C(=O)Nc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C13H18BrN3O/c1-10(14)13(18)16-11-2-4-12(5-3-11)17-8-6-15-7-9-17/h2-5,10,15H,6-9H2,1H3,(H,16,18)
InChIKeyGNLPQFYNSWMUKB-UHFFFAOYSA-N
XLogP1.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-piperazin-1-ylphenyl)pyrrolidine-1-carboxamide
CID 79160722
1-ethyl-1-methyl-3-(4-piperazin-1-ylphenyl)urea
CID 79159730
N-(4-bromophenyl)-2-piperazin-1-ylpropanamide
CID 43089557
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
CID 54057200
N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide
CID 62855929
2-bromo-N-(4-piperidin-1-ylphenyl)butanamide
CID 62856119
1-(2-fluorophenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69452265
N-(4-aminophenyl)-2-bromopropanamide
CID 57300084
2-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 60638930
N-(4-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 43089583

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-piperazin-1-ylphenyl)propanamide?
The IUPAC name of 2-bromo-N-(4-piperazin-1-ylphenyl)propanamide (CID 57161707) is 2-bromo-N-(4-piperazin-1-ylphenyl)propanamide.
What is the SMILES notation for 2-bromo-N-(4-piperazin-1-ylphenyl)propanamide?
The canonical SMILES for 2-bromo-N-(4-piperazin-1-ylphenyl)propanamide is CC(Br)C(=O)Nc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 2-bromo-N-(4-piperazin-1-ylphenyl)propanamide?
The InChIKey is GNLPQFYNSWMUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-10(14)13(18)16-11-2-4-12(5-3-11)17-8-6-15-7-9-17/h2-5,10,15H,6-9H2,1H3,(H,16,18).
What are the key properties of 2-bromo-N-(4-piperazin-1-ylphenyl)propanamide?
2-bromo-N-(4-piperazin-1-ylphenyl)propanamide has a molecular weight of 312.21 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-piperazin-1-ylphenyl)propanamide is sourced from PubChem (CID 57161707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).