2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide

C20H21BrClN3O3 — CID 55664257

IUPAC2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H21BrClN3O3/c1-13(28-18-7-4-15(22)10-17(18)21)20(27)24-11-14-2-5-16(6-3-14)25-9-8-23-19(26)12-25/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyVTYJXJCARKFTOZ-UHFFFAOYSA-N
MW466.76 g/mol
LogP3.12
Rot. Bonds6

About 2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide

2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide (PubChem CID 55664257) has the molecular formula C20H21BrClN3O3 and a molecular weight of 466.76 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
PubChem CID55664257
Molecular FormulaC20H21BrClN3O3
Molecular Weight466.76 g/mol
Exact Mass465.05
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H21BrClN3O3/c1-13(28-18-7-4-15(22)10-17(18)21)20(27)24-11-14-2-5-16(6-3-14)25-9-8-23-19(26)12-25/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyVTYJXJCARKFTOZ-UHFFFAOYSA-N
XLogP3.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(2-bromo-4-chlorophenoxy)propanamide
CID 4981350
(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 95766756
2-(2-bromo-4-chlorophenoxy)-N-(furan-3-ylmethyl)propanamide
CID 47204993
2-(2,4-dichlorophenoxy)-N-[(4-thiomorpholin-4-ylphenyl)methyl]propanamide
CID 60521599
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38289897
2-(2,4-dichlorophenoxy)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide;ethane
CID 144509414
2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 46540861
(2R)-2-(3-chlorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 28575686
2-(2-bromo-4-chlorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43417581
(2S)-2-(3-chlorophenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 92675494
(2R)-2-(3-chlorophenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 92675493
2-(4-chloro-2-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4198833

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide (CID 55664257) is 2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide is CC(Oc1ccc(Cl)cc1Br)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide?
The InChIKey is VTYJXJCARKFTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O3/c1-13(28-18-7-4-15(22)10-17(18)21)20(27)24-11-14-2-5-16(6-3-14)25-9-8-23-19(26)12-25/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide?
2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide has a molecular weight of 466.76 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 55664257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).