4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide

C17H23BrN2O3 — CID 54188117

IUPAC4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide
SMILESCN(C)[C@H]1CCC2(C[C@@H]1NC(=O)c1ccc(Br)cc1)OCCO2
InChIInChI=1S/C17H23BrN2O3/c1-20(2)15-7-8-17(22-9-10-23-17)11-14(15)19-16(21)12-3-5-13(18)6-4-12/h3-6,14-15H,7-11H2,1-2H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyPGOBMEKXIDEDIN-GJZGRUSLSA-N
MW383.29 g/mol
LogP2.40
Rot. Bonds3

About 4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide

4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide (PubChem CID 54188117) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide
PubChem CID54188117
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide
SMILESCN(C)[C@H]1CCC2(C[C@@H]1NC(=O)c1ccc(Br)cc1)OCCO2
InChIInChI=1S/C17H23BrN2O3/c1-20(2)15-7-8-17(22-9-10-23-17)11-14(15)19-16(21)12-3-5-13(18)6-4-12/h3-6,14-15H,7-11H2,1-2H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyPGOBMEKXIDEDIN-GJZGRUSLSA-N
XLogP2.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(1R,2R)-2-(dimethylamino)cyclohexyl]benzamide
CID 6328449
4-bromo-N-[7-(dimethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylbenzamide;hydrochloride
CID 20517805
4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]benzamide;hydrochloride
CID 165362467
2-(3,4-dichlorophenyl)-N-[(7R,8R)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]acetamide;hydrochloride
CID 70546041
4-acetyl-N-[2-(dimethylamino)cyclohexyl]benzamide
CID 23349769
4-bromo-N-(2,2-diethyloxan-4-yl)benzamide
CID 82760145
N-[2-(dimethylamino)cyclohexyl]-4-(trifluoromethyl)benzamide
CID 23349714
4-bromo-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 1234533
4-bromo-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 1234531
4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 27109566
4-bromo-N-(2-hydroxycyclohexyl)benzamide
CID 3294155
N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-4-nitrobenzamide
CID 54037439

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide?
The IUPAC name of 4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide (CID 54188117) is 4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide is CN(C)[C@H]1CCC2(C[C@@H]1NC(=O)c1ccc(Br)cc1)OCCO2.
What is the InChIKey of 4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide?
The InChIKey is PGOBMEKXIDEDIN-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-20(2)15-7-8-17(22-9-10-23-17)11-14(15)19-16(21)12-3-5-13(18)6-4-12/h3-6,14-15H,7-11H2,1-2H3,(H,19,21)/t14-,15-/m0/s1.
What are the key properties of 4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide?
4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide has a molecular weight of 383.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(7S,8S)-8-(dimethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide is sourced from PubChem (CID 54188117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).