(2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide

C16H24BrN2O+ — CID 9444070

IUPAC(2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[NH+]2CCC(C)CC2)c(Br)c1
InChIInChI=1S/C16H23BrN2O/c1-11-6-8-19(9-7-11)13(3)16(20)18-15-5-4-12(2)10-14(15)17/h4-5,10-11,13H,6-9H2,1-3H3,(H,18,20)/p+1/t13-/m0/s1
InChIKeyJHVOCBPXCPSQNR-ZDUSSCGKSA-O
MW340.29 g/mol
LogP2.40
Rot. Bonds3

About (2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide

(2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide (PubChem CID 9444070) has the molecular formula C16H24BrN2O+ and a molecular weight of 340.29 g/mol. Its IUPAC name is (2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
PubChem CID9444070
Molecular FormulaC16H24BrN2O+
Molecular Weight340.29 g/mol
Exact Mass339.11
IUPAC Name(2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[NH+]2CCC(C)CC2)c(Br)c1
InChIInChI=1S/C16H23BrN2O/c1-11-6-8-19(9-7-11)13(3)16(20)18-15-5-4-12(2)10-14(15)17/h4-5,10-11,13H,6-9H2,1-3H3,(H,18,20)/p+1/t13-/m0/s1
InChIKeyJHVOCBPXCPSQNR-ZDUSSCGKSA-O
XLogP2.40
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-N-(2-bromo-4-methylphenyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 9249116
(2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250247
(2S)-N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444004
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9443984
N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 46631156
1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443498
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
1-(2-bromo-4-methylphenyl)-3-[(E)-2-cyclopropylethenyl]urea
CID 108915966
(2R)-N-(4-methoxyphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9443950
2-amino-N-(2-bromo-4-methylphenyl)-2-(4-methylphenyl)acetamide
CID 106312006
N-(2-bromo-4-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 109014604
(2R)-2-amino-N-(2-bromo-4-methylphenyl)-3,3-dimethylbutanamide
CID 113353272

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide (CID 9444070) is (2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide is Cc1ccc(NC(=O)[C@H](C)[NH+]2CCC(C)CC2)c(Br)c1.
What is the InChIKey of (2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
The InChIKey is JHVOCBPXCPSQNR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H23BrN2O/c1-11-6-8-19(9-7-11)13(3)16(20)18-15-5-4-12(2)10-14(15)17/h4-5,10-11,13H,6-9H2,1-3H3,(H,18,20)/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
(2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide has a molecular weight of 340.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9444070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).