(2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C17H24BrClN2O3 — CID 120624260

IUPAC(2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1cc2c(cc1Br)OCCO2.Cl
InChIInChI=1S/C17H23BrN2O3.ClH/c1-10-7-12(3-4-19-10)17(21)20-11(2)13-8-15-16(9-14(13)18)23-6-5-22-15;/h8-12,19H,3-7H2,1-2H3,(H,20,21);1H/t10-,11?,12-;/m0./s1
InChIKeyYXXNCLJUQACELP-FLTGHQHWSA-N
MW419.75 g/mol
LogP3.21
Rot. Bonds3

About (2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120624260) has the molecular formula C17H24BrClN2O3 and a molecular weight of 419.75 g/mol. Its IUPAC name is (2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120624260
Molecular FormulaC17H24BrClN2O3
Molecular Weight419.75 g/mol
Exact Mass418.07
IUPAC Name(2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1cc2c(cc1Br)OCCO2.Cl
InChIInChI=1S/C17H23BrN2O3.ClH/c1-10-7-12(3-4-19-10)17(21)20-11(2)13-8-15-16(9-14(13)18)23-6-5-22-15;/h8-12,19H,3-7H2,1-2H3,(H,20,21);1H/t10-,11?,12-;/m0./s1
InChIKeyYXXNCLJUQACELP-FLTGHQHWSA-N
XLogP3.21
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.75
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119297698
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55890217
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride
CID 119297700
(2S,4S)-N-[1-(2,3-dimethylphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120633740
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55890215
2-methyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 106738514
(2S,4S)-2-methyl-N-[1-(5-methylfuran-2-yl)ethyl]piperidine-4-carboxamide
CID 120631942
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106739144
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55889444
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-cyclopentylpropanamide
CID 55863109
2-methyl-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 106738718

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120624260) is (2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride is CC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1cc2c(cc1Br)OCCO2.Cl.
What is the InChIKey of (2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is YXXNCLJUQACELP-FLTGHQHWSA-N. The full InChI is InChI=1S/C17H23BrN2O3.ClH/c1-10-7-12(3-4-19-10)17(21)20-11(2)13-8-15-16(9-14(13)18)23-6-5-22-15;/h8-12,19H,3-7H2,1-2H3,(H,20,21);1H/t10-,11?,12-;/m0./s1.
What are the key properties of (2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 419.75 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120624260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).