1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide

C20H30BrN5O2 — CID 123659064

IUPAC1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCN(C(=O)N(C)C)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H30BrN5O2/c1-14(2)20(3,15-6-8-16(21)9-7-15)17(22)23-18(27)25-10-12-26(13-11-25)19(28)24(4)5/h6-9,14H,10-13H2,1-5H3,(H2,22,23,27)
InChIKeyVGOUGSCMDRLBMC-UHFFFAOYSA-N
MW452.40 g/mol
LogP3.14
Rot. Bonds3

About 1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide

1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide (PubChem CID 123659064) has the molecular formula C20H30BrN5O2 and a molecular weight of 452.40 g/mol. Its IUPAC name is 1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide
PubChem CID123659064
Molecular FormulaC20H30BrN5O2
Molecular Weight452.40 g/mol
Exact Mass451.16
IUPAC Name1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCN(C(=O)N(C)C)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H30BrN5O2/c1-14(2)20(3,15-6-8-16(21)9-7-15)17(22)23-18(27)25-10-12-26(13-11-25)19(28)24(4)5/h6-9,14H,10-13H2,1-5H3,(H2,22,23,27)
InChIKeyVGOUGSCMDRLBMC-UHFFFAOYSA-N
XLogP3.14
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.14
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'}

Analyze 1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide?
The IUPAC name of 1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide (CID 123659064) is 1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide is CC(C)C(C)(C(N)=NC(=O)N1CCN(C(=O)N(C)C)CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide?
The InChIKey is VGOUGSCMDRLBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN5O2/c1-14(2)20(3,15-6-8-16(21)9-7-15)17(22)23-18(27)25-10-12-26(13-11-25)19(28)24(4)5/h6-9,14H,10-13H2,1-5H3,(H2,22,23,27).
What are the key properties of 1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide?
1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide has a molecular weight of 452.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide is sourced from PubChem (CID 123659064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).