N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide

C17H23BrN4O2 — CID 123834368

IUPACN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCNC(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN4O2/c1-11(2)17(3,12-4-6-13(18)7-5-12)15(19)21-16(24)22-9-8-20-14(23)10-22/h4-7,11H,8-10H2,1-3H3,(H,20,23)(H2,19,21,24)
InChIKeyGDATXLDISXBZPY-UHFFFAOYSA-N
MW395.30 g/mol
LogP2.27
Rot. Bonds3

About N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide

N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide (PubChem CID 123834368) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide
PubChem CID123834368
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCNC(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN4O2/c1-11(2)17(3,12-4-6-13(18)7-5-12)15(19)21-16(24)22-9-8-20-14(23)10-22/h4-7,11H,8-10H2,1-3H3,(H,20,23)(H2,19,21,24)
InChIKeyGDATXLDISXBZPY-UHFFFAOYSA-N
XLogP2.27
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide (CID 123834368) is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide is CC(C)C(C)(C(N)=NC(=O)N1CCNC(=O)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide?
The InChIKey is GDATXLDISXBZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c1-11(2)17(3,12-4-6-13(18)7-5-12)15(19)21-16(24)22-9-8-20-14(23)10-22/h4-7,11H,8-10H2,1-3H3,(H,20,23)(H2,19,21,24).
What are the key properties of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide?
N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide has a molecular weight of 395.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 123834368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).