(2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride

C17H26BrClN2O — CID 120625464

IUPAC(2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCC(CCc1ccc(Br)cc1)NC(=O)[C@H]1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C17H25BrN2O.ClH/c1-12(3-4-14-5-7-16(18)8-6-14)20-17(21)15-9-10-19-13(2)11-15;/h5-8,12-13,15,19H,3-4,9-11H2,1-2H3,(H,20,21);1H/t12?,13-,15-;/m0./s1
InChIKeyKQEUQTSNSONHAZ-MNIUACNTSA-N
MW389.77 g/mol
LogP3.70
Rot. Bonds5

About (2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120625464) has the molecular formula C17H26BrClN2O and a molecular weight of 389.77 g/mol. Its IUPAC name is (2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120625464
Molecular FormulaC17H26BrClN2O
Molecular Weight389.77 g/mol
Exact Mass388.09
IUPAC Name(2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCC(CCc1ccc(Br)cc1)NC(=O)[C@H]1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C17H25BrN2O.ClH/c1-12(3-4-14-5-7-16(18)8-6-14)20-17(21)15-9-10-19-13(2)11-15;/h5-8,12-13,15,19H,3-4,9-11H2,1-2H3,(H,20,21);1H/t12?,13-,15-;/m0./s1
InChIKeyKQEUQTSNSONHAZ-MNIUACNTSA-N
XLogP3.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106738652
(2S,4S)-2-methyl-N-(1-phenylhexan-3-yl)piperidine-4-carboxamide
CID 120635934
N-(5-hydroxypentan-2-yl)-2-methylpiperidine-4-carboxamide
CID 106740348
2-methyl-N-[1-(2-methylphenyl)propan-2-yl]piperidine-4-carboxamide
CID 106739216
2-methyl-N-(4-methylsulfanylbutan-2-yl)piperidine-4-carboxamide
CID 106740652
(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616696
N-[4-(4-bromophenyl)butan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 119302976
(2S,4S)-N-[1-(2,6-dichlorophenyl)propan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120640514
N-[4-(4-bromophenyl)butan-2-yl]morpholine-2-carboxamide;hydrochloride
CID 119748246
5-[(2-methylpiperidine-4-carbonyl)amino]hexanoic acid
CID 106740524
N-[1-(4-bromophenyl)propan-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 119734902
N-[4-(4-hydroxyphenyl)butan-2-yl]-4-methylpiperidine-2-carboxamide
CID 114423143

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120625464) is (2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride is CC(CCc1ccc(Br)cc1)NC(=O)[C@H]1CCN[C@@H](C)C1.Cl.
What is the InChIKey of (2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is KQEUQTSNSONHAZ-MNIUACNTSA-N. The full InChI is InChI=1S/C17H25BrN2O.ClH/c1-12(3-4-14-5-7-16(18)8-6-14)20-17(21)15-9-10-19-13(2)11-15;/h5-8,12-13,15,19H,3-4,9-11H2,1-2H3,(H,20,21);1H/t12?,13-,15-;/m0./s1.
What are the key properties of (2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 389.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[4-(4-bromophenyl)butan-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120625464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).