4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride

C18H26BrClN2O3 — CID 20517805

IUPAC4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride
SMILESCN(C)C1CC2(CCC1N(C)C(=O)c1ccc(Br)cc1)OCCO2.Cl
InChIInChI=1S/C18H25BrN2O3.ClH/c1-20(2)16-12-18(23-10-11-24-18)9-8-15(16)21(3)17(22)13-4-6-14(19)7-5-13;/h4-7,15-16H,8-12H2,1-3H3;1H
InChIKeyAKWCUARZEPGQSA-UHFFFAOYSA-N
MW433.77 g/mol
LogP3.17
Rot. Bonds3

About 4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride

4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride (PubChem CID 20517805) has the molecular formula C18H26BrClN2O3 and a molecular weight of 433.77 g/mol. Its IUPAC name is 4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride
PubChem CID20517805
Molecular FormulaC18H26BrClN2O3
Molecular Weight433.77 g/mol
Exact Mass432.08
IUPAC Name4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride
SMILESCN(C)C1CC2(CCC1N(C)C(=O)c1ccc(Br)cc1)OCCO2.Cl
InChIInChI=1S/C18H25BrN2O3.ClH/c1-20(2)16-12-18(23-10-11-24-18)9-8-15(16)21(3)17(22)13-4-6-14(19)7-5-13;/h4-7,15-16H,8-12H2,1-3H3;1H
InChIKeyAKWCUARZEPGQSA-UHFFFAOYSA-N
XLogP3.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride (CID 20517805) is 4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride is CN(C)C1CC2(CCC1N(C)C(=O)c1ccc(Br)cc1)OCCO2.Cl.
What is the InChIKey of 4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride?
The InChIKey is AKWCUARZEPGQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3.ClH/c1-20(2)16-12-18(23-10-11-24-18)9-8-15(16)21(3)17(22)13-4-6-14(19)7-5-13;/h4-7,15-16H,8-12H2,1-3H3;1H.
What are the key properties of 4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride?
4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride has a molecular weight of 433.77 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 20517805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).