(2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride

C17H26BrCl2N3O2 — CID 120640206

IUPAC(2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2cc(Br)ccc2N2CCOCC2)CCN1.Cl.Cl
InChIInChI=1S/C17H24BrN3O2.2ClH/c1-12-10-13(4-5-19-12)17(22)20-15-11-14(18)2-3-16(15)21-6-8-23-9-7-21;;/h2-3,11-13,19H,4-10H2,1H3,(H,20,22);2*1H/t12-,13-;;/m0../s1
InChIKeyLKGRGBXCUQTNDY-NJHZPMQHSA-N
MW455.22 g/mol
LogP3.46
Rot. Bonds3

About (2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride

(2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride (PubChem CID 120640206) has the molecular formula C17H26BrCl2N3O2 and a molecular weight of 455.22 g/mol. Its IUPAC name is (2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride
PubChem CID120640206
Molecular FormulaC17H26BrCl2N3O2
Molecular Weight455.22 g/mol
Exact Mass453.06
IUPAC Name(2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2cc(Br)ccc2N2CCOCC2)CCN1.Cl.Cl
InChIInChI=1S/C17H24BrN3O2.2ClH/c1-12-10-13(4-5-19-12)17(22)20-15-11-14(18)2-3-16(15)21-6-8-23-9-7-21;;/h2-3,11-13,19H,4-10H2,1H3,(H,20,22);2*1H/t12-,13-;;/m0../s1
InChIKeyLKGRGBXCUQTNDY-NJHZPMQHSA-N
XLogP3.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.22
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S,4S)-N-(5-bromo-2-fluorophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
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N-[5-bromo-2-(dimethylamino)phenyl]-2-methylpiperidine-4-carboxamide
CID 106739102
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N-(4-bromo-2-ethylphenyl)-2-methylpiperidine-4-carboxamide
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(2S,4S)-2-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride?
The IUPAC name of (2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride (CID 120640206) is (2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for (2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride is C[C@H]1C[C@@H](C(=O)Nc2cc(Br)ccc2N2CCOCC2)CCN1.Cl.Cl.
What is the InChIKey of (2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride?
The InChIKey is LKGRGBXCUQTNDY-NJHZPMQHSA-N. The full InChI is InChI=1S/C17H24BrN3O2.2ClH/c1-12-10-13(4-5-19-12)17(22)20-15-11-14(18)2-3-16(15)21-6-8-23-9-7-21;;/h2-3,11-13,19H,4-10H2,1H3,(H,20,22);2*1H/t12-,13-;;/m0../s1.
What are the key properties of (2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride?
(2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride has a molecular weight of 455.22 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylpiperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120640206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).