N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide

C21H24BrClN4O2 — CID 5038681

IUPACN'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide
SMILESO=C(NCCN1CCN(Cc2ccccc2Cl)CC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H24BrClN4O2/c22-17-5-7-18(8-6-17)25-21(29)20(28)24-9-10-26-11-13-27(14-12-26)15-16-3-1-2-4-19(16)23/h1-8H,9-15H2,(H,24,28)(H,25,29)
InChIKeyDTMGIFHRDTUDCO-UHFFFAOYSA-N
MW479.81 g/mol
LogP2.97
Rot. Bonds6

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

N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide (PubChem CID 5038681) has the molecular formula C21H24BrClN4O2 and a molecular weight of 479.81 g/mol. Its IUPAC name is N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide
PubChem CID5038681
Molecular FormulaC21H24BrClN4O2
Molecular Weight479.81 g/mol
Exact Mass478.08
IUPAC NameN'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide
SMILESO=C(NCCN1CCN(Cc2ccccc2Cl)CC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H24BrClN4O2/c22-17-5-7-18(8-6-17)25-21(29)20(28)24-9-10-26-11-13-27(14-12-26)15-16-3-1-2-4-19(16)23/h1-8H,9-15H2,(H,24,28)(H,25,29)
InChIKeyDTMGIFHRDTUDCO-UHFFFAOYSA-N
XLogP2.97
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.81
LogP ≤ 52.97
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'-(4-bromophenyl)-N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 3720505
4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318072
N-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883239
1-[(4-bromophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperazine;oxalic acid
CID 90486163
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide
CID 2925551
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293497
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 2084128
1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea
CID 158434164
N'-(4-fluorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 42268330
N-[2-(2-chlorophenyl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 5046891
1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
CID 108869242
2-[4-(4-bromophenyl)piperazin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 171336093

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide (CID 5038681) is N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide is O=C(NCCN1CCN(Cc2ccccc2Cl)CC1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
The InChIKey is DTMGIFHRDTUDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN4O2/c22-17-5-7-18(8-6-17)25-21(29)20(28)24-9-10-26-11-13-27(14-12-26)15-16-3-1-2-4-19(16)23/h1-8H,9-15H2,(H,24,28)(H,25,29).
What are the key properties of N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide has a molecular weight of 479.81 g/mol, XLogP of 2.97, 6 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-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 5038681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).