4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride

C18H25BrCl2N2O — CID 45259500

IUPAC4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride
SMILESCN(C(=O)c1ccc(Br)cc1Cl)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIInChI=1S/C18H24BrClN2O.ClH/c1-21-11-5-10-18(21)9-4-3-6-16(18)22(2)17(23)14-8-7-13(19)12-15(14)20;/h7-8,12,16H,3-6,9-11H2,1-2H3;1H/t16-,18+;/m0./s1
InChIKeyJMRKBCPIXVJRHU-KUGOCAJQSA-N
MW436.22 g/mol
LogP5.00
Rot. Bonds2

About 4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride

4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride (PubChem CID 45259500) has the molecular formula C18H25BrCl2N2O and a molecular weight of 436.22 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride
PubChem CID45259500
Molecular FormulaC18H25BrCl2N2O
Molecular Weight436.22 g/mol
Exact Mass434.05
IUPAC Name4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride
SMILESCN(C(=O)c1ccc(Br)cc1Cl)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIInChI=1S/C18H24BrClN2O.ClH/c1-21-11-5-10-18(21)9-4-3-6-16(18)22(2)17(23)14-8-7-13(19)12-15(14)20;/h7-8,12,16H,3-6,9-11H2,1-2H3;1H/t16-,18+;/m0./s1
InChIKeyJMRKBCPIXVJRHU-KUGOCAJQSA-N
XLogP5.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.22
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride?
The IUPAC name of 4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride (CID 45259500) is 4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride?
The canonical SMILES for 4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride is CN(C(=O)c1ccc(Br)cc1Cl)[C@H]1CCCC[C@@]12CCCN2C.Cl.
What is the InChIKey of 4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride?
The InChIKey is JMRKBCPIXVJRHU-KUGOCAJQSA-N. The full InChI is InChI=1S/C18H24BrClN2O.ClH/c1-21-11-5-10-18(21)9-4-3-6-16(18)22(2)17(23)14-8-7-13(19)12-15(14)20;/h7-8,12,16H,3-6,9-11H2,1-2H3;1H/t16-,18+;/m0./s1.
What are the key properties of 4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride?
4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride has a molecular weight of 436.22 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride is sourced from PubChem (CID 45259500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).