N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide

C23H26BrN3O3 — CID 2918047

IUPACN-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCC2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H26BrN3O3/c1-2-16-3-9-20(10-4-16)26-22(29)21(28)25-15-17-11-13-27(14-12-17)23(30)18-5-7-19(24)8-6-18/h3-10,17H,2,11-15H2,1H3,(H,25,28)(H,26,29)
InChIKeyHQRPECISBWMRBZ-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.62
Rot. Bonds5

About N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide

N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide (PubChem CID 2918047) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide.

Molecular Properties

Compound NameN-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide
PubChem CID2918047
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC NameN-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCC2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H26BrN3O3/c1-2-16-3-9-20(10-4-16)26-22(29)21(28)25-15-17-11-13-27(14-12-17)23(30)18-5-7-19(24)8-6-18/h3-10,17H,2,11-15H2,1H3,(H,25,28)(H,26,29)
InChIKeyHQRPECISBWMRBZ-UHFFFAOYSA-N
XLogP3.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide?
The IUPAC name of N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide (CID 2918047) is N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide.
What is the SMILES notation for N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide?
The canonical SMILES for N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide is CCc1ccc(NC(=O)C(=O)NCC2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide?
The InChIKey is HQRPECISBWMRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-2-16-3-9-20(10-4-16)26-22(29)21(28)25-15-17-11-13-27(14-12-17)23(30)18-5-7-19(24)8-6-18/h3-10,17H,2,11-15H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide?
N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide has a molecular weight of 472.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-N'-(4-ethylphenyl)oxamide is sourced from PubChem (CID 2918047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).