N,N'-dibenzyl-2-bromobutanediamide

C18H19BrN2O2 — CID 12947254

IUPACN,N'-dibenzyl-2-bromobutanediamide
SMILESO=C(CC(Br)C(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C18H19BrN2O2/c19-16(18(23)21-13-15-9-5-2-6-10-15)11-17(22)20-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,22)(H,21,23)
InChIKeyVXBDTRDGVGBIDF-UHFFFAOYSA-N
MW375.27 g/mol
LogP2.77
Rot. Bonds7

About N,N'-dibenzyl-2-bromobutanediamide

N,N'-dibenzyl-2-bromobutanediamide (PubChem CID 12947254) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is N,N'-dibenzyl-2-bromobutanediamide.

Molecular Properties

Compound NameN,N'-dibenzyl-2-bromobutanediamide
PubChem CID12947254
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC NameN,N'-dibenzyl-2-bromobutanediamide
SMILESO=C(CC(Br)C(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C18H19BrN2O2/c19-16(18(23)21-13-15-9-5-2-6-10-15)11-17(22)20-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,22)(H,21,23)
InChIKeyVXBDTRDGVGBIDF-UHFFFAOYSA-N
XLogP2.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-2-bromobutanediamide?
The IUPAC name of N,N'-dibenzyl-2-bromobutanediamide (CID 12947254) is N,N'-dibenzyl-2-bromobutanediamide.
What is the SMILES notation for N,N'-dibenzyl-2-bromobutanediamide?
The canonical SMILES for N,N'-dibenzyl-2-bromobutanediamide is O=C(CC(Br)C(=O)NCc1ccccc1)NCc1ccccc1.
What is the InChIKey of N,N'-dibenzyl-2-bromobutanediamide?
The InChIKey is VXBDTRDGVGBIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-16(18(23)21-13-15-9-5-2-6-10-15)11-17(22)20-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,22)(H,21,23).
What are the key properties of N,N'-dibenzyl-2-bromobutanediamide?
N,N'-dibenzyl-2-bromobutanediamide has a molecular weight of 375.27 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-2-bromobutanediamide is sourced from PubChem (CID 12947254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).