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

C21H31BrN2O — CID 14548238

IUPAC4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1ccc(Br)cc1)[C@H]1CCCC[C@@]12CCCN2C
InChIInChI=1S/C21H31BrN2O/c1-16(2)15-24(20(25)17-8-10-18(22)11-9-17)19-7-4-5-12-21(19)13-6-14-23(21)3/h8-11,16,19H,4-7,12-15H2,1-3H3/t19-,21+/m0/s1
InChIKeyGJWJBSVJJDAPNU-PZJWPPBQSA-N
MW407.40 g/mol
LogP4.95
Rot. Bonds4

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

4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide (PubChem CID 14548238) has the molecular formula C21H31BrN2O and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide
PubChem CID14548238
Molecular FormulaC21H31BrN2O
Molecular Weight407.40 g/mol
Exact Mass406.16
IUPAC Name4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1ccc(Br)cc1)[C@H]1CCCC[C@@]12CCCN2C
InChIInChI=1S/C21H31BrN2O/c1-16(2)15-24(20(25)17-8-10-18(22)11-9-17)19-7-4-5-12-21(19)13-6-14-23(21)3/h8-11,16,19H,4-7,12-15H2,1-3H3/t19-,21+/m0/s1
InChIKeyGJWJBSVJJDAPNU-PZJWPPBQSA-N
XLogP4.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide (CID 14548238) is 4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide is CC(C)CN(C(=O)c1ccc(Br)cc1)[C@H]1CCCC[C@@]12CCCN2C.
What is the InChIKey of 4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide?
The InChIKey is GJWJBSVJJDAPNU-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H31BrN2O/c1-16(2)15-24(20(25)17-8-10-18(22)11-9-17)19-7-4-5-12-21(19)13-6-14-23(21)3/h8-11,16,19H,4-7,12-15H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of 4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide?
4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 407.40 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 14548238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).