4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide

C18H23BrN2O3 — CID 20518995

IUPAC4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide
SMILESO=C(NC1C(N2CCCC2)CCC12OCCO2)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O3/c19-14-5-3-13(4-6-14)17(22)20-16-15(21-9-1-2-10-21)7-8-18(16)23-11-12-24-18/h3-6,15-16H,1-2,7-12H2,(H,20,22)
InChIKeySVOOWJSIWUAVBG-UHFFFAOYSA-N
MW395.30 g/mol
LogP2.55
Rot. Bonds3

About 4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide

4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide (PubChem CID 20518995) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is 4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide
PubChem CID20518995
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide
SMILESO=C(NC1C(N2CCCC2)CCC12OCCO2)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O3/c19-14-5-3-13(4-6-14)17(22)20-16-15(21-9-1-2-10-21)7-8-18(16)23-11-12-24-18/h3-6,15-16H,1-2,7-12H2,(H,20,22)
InChIKeySVOOWJSIWUAVBG-UHFFFAOYSA-N
XLogP2.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide?
The IUPAC name of 4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide (CID 20518995) is 4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide?
The canonical SMILES for 4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide is O=C(NC1C(N2CCCC2)CCC12OCCO2)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide?
The InChIKey is SVOOWJSIWUAVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c19-14-5-3-13(4-6-14)17(22)20-16-15(21-9-1-2-10-21)7-8-18(16)23-11-12-24-18/h3-6,15-16H,1-2,7-12H2,(H,20,22).
What are the key properties of 4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide?
4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide has a molecular weight of 395.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide is sourced from PubChem (CID 20518995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).