(2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide

C16H23BrN2O — CID 9430772

IUPAC(2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
SMILESC[C@@H]1C[C@H](C)CN([C@@H](C)C(=O)Nc2cccc(Br)c2)C1
InChIInChI=1S/C16H23BrN2O/c1-11-7-12(2)10-19(9-11)13(3)16(20)18-15-6-4-5-14(17)8-15/h4-6,8,11-13H,7,9-10H2,1-3H3,(H,18,20)/t11-,12+,13-/m0/s1
InChIKeyCMJRURAGBYNTQS-XQQFMLRXSA-N
MW339.28 g/mol
LogP3.75
Rot. Bonds3

About (2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide

(2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide (PubChem CID 9430772) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is (2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
PubChem CID9430772
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name(2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
SMILESC[C@@H]1C[C@H](C)CN([C@@H](C)C(=O)Nc2cccc(Br)c2)C1
InChIInChI=1S/C16H23BrN2O/c1-11-7-12(2)10-19(9-11)13(3)16(20)18-15-6-4-5-14(17)8-15/h4-6,8,11-13H,7,9-10H2,1-3H3,(H,18,20)/t11-,12+,13-/m0/s1
InChIKeyCMJRURAGBYNTQS-XQQFMLRXSA-N
XLogP3.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide (CID 9430772) is (2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide is C[C@@H]1C[C@H](C)CN([C@@H](C)C(=O)Nc2cccc(Br)c2)C1.
What is the InChIKey of (2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide?
The InChIKey is CMJRURAGBYNTQS-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-11-7-12(2)10-19(9-11)13(3)16(20)18-15-6-4-5-14(17)8-15/h4-6,8,11-13H,7,9-10H2,1-3H3,(H,18,20)/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide?
(2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide has a molecular weight of 339.28 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide is sourced from PubChem (CID 9430772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).