2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide

C22H28BrN5O2 — CID 15996992

IUPAC2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H28BrN5O2/c1-26(2)20-9-7-19(8-10-20)25-22(30)16-28-13-11-27(12-14-28)15-21(29)24-18-5-3-17(23)4-6-18/h3-10H,11-16H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyLKLGMQCUBBDCDB-UHFFFAOYSA-N
MW474.40 g/mol
LogP2.71
Rot. Bonds7

About 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide

2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 15996992) has the molecular formula C22H28BrN5O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID15996992
Molecular FormulaC22H28BrN5O2
Molecular Weight474.40 g/mol
Exact Mass473.14
IUPAC Name2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H28BrN5O2/c1-26(2)20-9-7-19(8-10-20)25-22(30)16-28-13-11-27(12-14-28)15-21(29)24-18-5-3-17(23)4-6-18/h3-10H,11-16H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyLKLGMQCUBBDCDB-UHFFFAOYSA-N
XLogP2.71
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide (CID 15996992) is 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is LKLGMQCUBBDCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O2/c1-26(2)20-9-7-19(8-10-20)25-22(30)16-28-13-11-27(12-14-28)15-21(29)24-18-5-3-17(23)4-6-18/h3-10H,11-16H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 474.40 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 15996992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).