N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide

C16H24BrN2O+ — CID 6941596

IUPACN-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CCC(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O/c1-12-9-13(2)11-19(10-12)8-7-16(20)18-15-5-3-14(17)4-6-15/h3-6,12-13H,7-11H2,1-2H3,(H,18,20)/p+1/t12-,13+
InChIKeyKYMDWKGHAZIHNA-BETUJISGSA-O
MW340.29 g/mol
LogP2.34
Rot. Bonds4

About N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide

N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide (PubChem CID 6941596) has the molecular formula C16H24BrN2O+ and a molecular weight of 340.29 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
PubChem CID6941596
Molecular FormulaC16H24BrN2O+
Molecular Weight340.29 g/mol
Exact Mass339.11
IUPAC NameN-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CCC(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O/c1-12-9-13(2)11-19(10-12)8-7-16(20)18-15-5-3-14(17)4-6-15/h3-6,12-13H,7-11H2,1-2H3,(H,18,20)/p+1/t12-,13+
InChIKeyKYMDWKGHAZIHNA-BETUJISGSA-O
XLogP2.34
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-phenylpropanamide
CID 7460108
3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide
CID 4742360
N-(4-methylphenyl)-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 7334604
N-(3-bromophenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930273
ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755792
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
2-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 5084841
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
N-(4-bromophenyl)-2-(2,2-dimethylhydrazinyl)acetamide
CID 83014365
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
N-(3,4-dimethylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 7343858
N-(3,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 6937838

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide (CID 6941596) is N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide is C[C@@H]1C[C@H](C)C[NH+](CCC(=O)Nc2ccc(Br)cc2)C1.
What is the InChIKey of N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The InChIKey is KYMDWKGHAZIHNA-BETUJISGSA-O. The full InChI is InChI=1S/C16H23BrN2O/c1-12-9-13(2)11-19(10-12)8-7-16(20)18-15-5-3-14(17)4-6-15/h3-6,12-13H,7-11H2,1-2H3,(H,18,20)/p+1/t12-,13+.
What are the key properties of N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide has a molecular weight of 340.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 6941596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).