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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Related Compounds

CID 111604178
CID 111604178
CID 112167566
CID 112167566
CID 117980936
CID 117980936
CID 117980945
CID 117980945
CID 117981076
CID 117981076
CID 123185530
CID 123185530
CID 123266015
CID 123266015
CID 123280284
CID 123280284
CID 123349899
CID 123349899
CID 123363675
CID 123363675
CID 123382249
CID 123382249
CID 123418007
CID 123418007

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).