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

C18H25BrN4O2 — CID 123185530

IUPACN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCN(C)C(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C18H25BrN4O2/c1-12(2)18(3,13-5-7-14(19)8-6-13)16(20)21-17(25)23-10-9-22(4)15(24)11-23/h5-8,12H,9-11H2,1-4H3,(H2,20,21,25)
InChIKeyVWVQFYNHWWQMOS-UHFFFAOYSA-N
MW409.33 g/mol
LogP2.61
Rot. Bonds3

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

N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 123185530) has the molecular formula C18H25BrN4O2 and a molecular weight of 409.33 g/mol. Its IUPAC name is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide
PubChem CID123185530
Molecular FormulaC18H25BrN4O2
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCN(C)C(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C18H25BrN4O2/c1-12(2)18(3,13-5-7-14(19)8-6-13)16(20)21-17(25)23-10-9-22(4)15(24)11-23/h5-8,12H,9-11H2,1-4H3,(H2,20,21,25)
InChIKeyVWVQFYNHWWQMOS-UHFFFAOYSA-N
XLogP2.61
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
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]-4-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide (CID 123185530) is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide is CC(C)C(C)(C(N)=NC(=O)N1CCN(C)C(=O)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is VWVQFYNHWWQMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O2/c1-12(2)18(3,13-5-7-14(19)8-6-13)16(20)21-17(25)23-10-9-22(4)15(24)11-23/h5-8,12H,9-11H2,1-4H3,(H2,20,21,25).
What are the key properties of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide?
N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 409.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 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]-4-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 123185530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).