bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate

C32H50Br2N6O7 — CID 70452962

IUPACbis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate
SMILESCCN1CC(NC(=O)c2cc(Br)c(OC)cc2OC)CN1CC.CCN1CC(NC(=O)c2cc(Br)c(OC)cc2OC)CN1CC.O
InChIInChI=1S/2C16H24BrN3O3.H2O/c2*1-5-19-9-11(10-20(19)6-2)18-16(21)12-7-13(17)15(23-4)8-14(12)22-3;/h2*7-8,11H,5-6,9-10H2,1-4H3,(H,18,21);1H2
InChIKeyWZIBVNLFJHUYHH-UHFFFAOYSA-N
MW790.59 g/mol
LogP3.45
Rot. Bonds12

About bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate

bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate (PubChem CID 70452962) has the molecular formula C32H50Br2N6O7 and a molecular weight of 790.59 g/mol. Its IUPAC name is bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate.

Molecular Properties

Compound Namebis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate
PubChem CID70452962
Molecular FormulaC32H50Br2N6O7
Molecular Weight790.59 g/mol
Exact Mass788.21
IUPAC Namebis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate
SMILESCCN1CC(NC(=O)c2cc(Br)c(OC)cc2OC)CN1CC.CCN1CC(NC(=O)c2cc(Br)c(OC)cc2OC)CN1CC.O
InChIInChI=1S/2C16H24BrN3O3.H2O/c2*1-5-19-9-11(10-20(19)6-2)18-16(21)12-7-13(17)15(23-4)8-14(12)22-3;/h2*7-8,11H,5-6,9-10H2,1-4H3,(H,18,21);1H2
InChIKeyWZIBVNLFJHUYHH-UHFFFAOYSA-N
XLogP3.45
TPSA139.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.59
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate?
The IUPAC name of bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate (CID 70452962) is bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate.
What is the SMILES notation for bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate?
The canonical SMILES for bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate is CCN1CC(NC(=O)c2cc(Br)c(OC)cc2OC)CN1CC.CCN1CC(NC(=O)c2cc(Br)c(OC)cc2OC)CN1CC.O.
What is the InChIKey of bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate?
The InChIKey is WZIBVNLFJHUYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H24BrN3O3.H2O/c2*1-5-19-9-11(10-20(19)6-2)18-16(21)12-7-13(17)15(23-4)8-14(12)22-3;/h2*7-8,11H,5-6,9-10H2,1-4H3,(H,18,21);1H2.
What are the key properties of bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate?
bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate has a molecular weight of 790.59 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate is sourced from PubChem (CID 70452962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).