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

C16H26BrN3O4 — CID 70452963

IUPAC5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate
SMILESCCN1CC(NC(=O)c2cc(Br)c(OC)cc2OC)CN1CC.O
InChIInChI=1S/C16H24BrN3O3.H2O/c1-5-19-9-11(10-20(19)6-2)18-16(21)12-7-13(17)15(23-4)8-14(12)22-3;/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,21);1H2
InChIKeyDAXBYOIROGQNEX-UHFFFAOYSA-N
MW404.31 g/mol
LogP1.31
Rot. Bonds6

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

5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate (PubChem CID 70452963) has the molecular formula C16H26BrN3O4 and a molecular weight of 404.31 g/mol. Its IUPAC name is 5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate.

Molecular Properties

Compound Name5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate
PubChem CID70452963
Molecular FormulaC16H26BrN3O4
Molecular Weight404.31 g/mol
Exact Mass403.11
IUPAC Name5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate
SMILESCCN1CC(NC(=O)c2cc(Br)c(OC)cc2OC)CN1CC.O
InChIInChI=1S/C16H24BrN3O3.H2O/c1-5-19-9-11(10-20(19)6-2)18-16(21)12-7-13(17)15(23-4)8-14(12)22-3;/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,21);1H2
InChIKeyDAXBYOIROGQNEX-UHFFFAOYSA-N
XLogP1.31
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate
CID 70452962
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride
CID 14097661
N-cyclooctyl-2,4,5-trimethoxybenzamide
CID 912719
5-(cyclohexylcarbamoyl)-2,4-dimethoxybenzoic acid
CID 131994752
4-amino-N-(1-ethylazetidin-3-yl)-2-fluoro-5-methoxybenzamide
CID 89192526
1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one
CID 82050580
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide;hydrochloride
CID 119457267
N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-5-iodo-2-methoxy-4-(methylamino)benzamide
CID 10884781
N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide
CID 10095069
N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxybenzamide
CID 10873444
2,4,5-trimethoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426612
2,4,5-trimethoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 1089289

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate?
The IUPAC name of 5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate (CID 70452963) is 5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate.
What is the SMILES notation for 5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate?
The canonical SMILES for 5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate is CCN1CC(NC(=O)c2cc(Br)c(OC)cc2OC)CN1CC.O.
What is the InChIKey of 5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate?
The InChIKey is DAXBYOIROGQNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O3.H2O/c1-5-19-9-11(10-20(19)6-2)18-16(21)12-7-13(17)15(23-4)8-14(12)22-3;/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,21);1H2.
What are the key properties of 5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate?
5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate has a molecular weight of 404.31 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate is sourced from PubChem (CID 70452963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).