2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide

C15H25BrN2O6 — CID 22369352

IUPAC2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide
SMILESCC1(C)OCC(CNC(=O)C(Br)C(=O)NCC2COC(C)(C)O2)O1
InChIInChI=1S/C15H25BrN2O6/c1-14(2)21-7-9(23-14)5-17-12(19)11(16)13(20)18-6-10-8-22-15(3,4)24-10/h9-11H,5-8H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyDDDRRUMTDRWMDT-UHFFFAOYSA-N
MW409.28 g/mol
LogP0.29
Rot. Bonds6

About 2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide

2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide (PubChem CID 22369352) has the molecular formula C15H25BrN2O6 and a molecular weight of 409.28 g/mol. Its IUPAC name is 2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide.

Molecular Properties

Compound Name2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide
PubChem CID22369352
Molecular FormulaC15H25BrN2O6
Molecular Weight409.28 g/mol
Exact Mass408.09
IUPAC Name2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide
SMILESCC1(C)OCC(CNC(=O)C(Br)C(=O)NCC2COC(C)(C)O2)O1
InChIInChI=1S/C15H25BrN2O6/c1-14(2)21-7-9(23-14)5-17-12(19)11(16)13(20)18-6-10-8-22-15(3,4)24-10/h9-11H,5-8H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyDDDRRUMTDRWMDT-UHFFFAOYSA-N
XLogP0.29
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide 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 2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide?
The IUPAC name of 2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide (CID 22369352) is 2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide.
What is the SMILES notation for 2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide?
The canonical SMILES for 2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide is CC1(C)OCC(CNC(=O)C(Br)C(=O)NCC2COC(C)(C)O2)O1.
What is the InChIKey of 2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide?
The InChIKey is DDDRRUMTDRWMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O6/c1-14(2)21-7-9(23-14)5-17-12(19)11(16)13(20)18-6-10-8-22-15(3,4)24-10/h9-11H,5-8H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of 2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide?
2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide has a molecular weight of 409.28 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide is sourced from PubChem (CID 22369352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).