3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide

C18H24Br2N2O — CID 14548221

IUPAC3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide
SMILESCN(C(=O)c1ccc(Br)c(Br)c1)[C@H]1CCCC[C@@]12CCCN2C
InChIInChI=1S/C18H24Br2N2O/c1-21-11-5-10-18(21)9-4-3-6-16(18)22(2)17(23)13-7-8-14(19)15(20)12-13/h7-8,12,16H,3-6,9-11H2,1-2H3/t16-,18+/m0/s1
InChIKeyXHBTZWGPHRHWQZ-FUHWJXTLSA-N
MW444.21 g/mol
LogP4.69
Rot. Bonds2

About 3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide

3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide (PubChem CID 14548221) has the molecular formula C18H24Br2N2O and a molecular weight of 444.21 g/mol. Its IUPAC name is 3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide.

Molecular Properties

Compound Name3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide
PubChem CID14548221
Molecular FormulaC18H24Br2N2O
Molecular Weight444.21 g/mol
Exact Mass442.03
IUPAC Name3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide
SMILESCN(C(=O)c1ccc(Br)c(Br)c1)[C@H]1CCCC[C@@]12CCCN2C
InChIInChI=1S/C18H24Br2N2O/c1-21-11-5-10-18(21)9-4-3-6-16(18)22(2)17(23)13-7-8-14(19)15(20)12-13/h7-8,12,16H,3-6,9-11H2,1-2H3/t16-,18+/m0/s1
InChIKeyXHBTZWGPHRHWQZ-FUHWJXTLSA-N
XLogP4.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.21
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide?
The IUPAC name of 3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide (CID 14548221) is 3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide.
What is the SMILES notation for 3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide?
The canonical SMILES for 3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide is CN(C(=O)c1ccc(Br)c(Br)c1)[C@H]1CCCC[C@@]12CCCN2C.
What is the InChIKey of 3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide?
The InChIKey is XHBTZWGPHRHWQZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H24Br2N2O/c1-21-11-5-10-18(21)9-4-3-6-16(18)22(2)17(23)13-7-8-14(19)15(20)12-13/h7-8,12,16H,3-6,9-11H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of 3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide?
3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide has a molecular weight of 444.21 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide is sourced from PubChem (CID 14548221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).