N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide

C21H21BrCl2N4O3 — CID 3720505

IUPACN'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESO=C(NCCN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H21BrCl2N4O3/c22-14-1-4-16(5-2-14)26-20(30)19(29)25-7-8-27-9-11-28(12-10-27)21(31)17-6-3-15(23)13-18(17)24/h1-6,13H,7-12H2,(H,25,29)(H,26,30)
InChIKeyRMRSEVRQGJQOQH-UHFFFAOYSA-N
MW528.23 g/mol
LogP3.27
Rot. Bonds5

About N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide

N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 3720505) has the molecular formula C21H21BrCl2N4O3 and a molecular weight of 528.23 g/mol. Its IUPAC name is N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide
PubChem CID3720505
Molecular FormulaC21H21BrCl2N4O3
Molecular Weight528.23 g/mol
Exact Mass526.02
IUPAC NameN'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESO=C(NCCN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H21BrCl2N4O3/c22-14-1-4-16(5-2-14)26-20(30)19(29)25-7-8-27-9-11-28(12-10-27)21(31)17-6-3-15(23)13-18(17)24/h1-6,13H,7-12H2,(H,25,29)(H,26,30)
InChIKeyRMRSEVRQGJQOQH-UHFFFAOYSA-N
XLogP3.27
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.23
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883239
N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide
CID 5038681
N-(4-bromophenyl)-1-(2,4-dichlorobenzoyl)piperidine-4-carboxamide
CID 2294764
2,4-dichloro-N-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]benzamide
CID 42697337
(2,4-dichlorophenyl)-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 52541764
(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 114025204
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110603511
(2,4-dichlorophenyl)-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methanone
CID 37445550
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 55682272
N'-(4-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389768
[4-(2-bromobenzoyl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 55660753
2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 3752106

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide (CID 3720505) is N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide is O=C(NCCN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is RMRSEVRQGJQOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrCl2N4O3/c22-14-1-4-16(5-2-14)26-20(30)19(29)25-7-8-27-9-11-28(12-10-27)21(31)17-6-3-15(23)13-18(17)24/h1-6,13H,7-12H2,(H,25,29)(H,26,30).
What are the key properties of N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide?
N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 528.23 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 3720505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).