[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone

C20H24BrN3O2 — CID 86271676

IUPAC[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(Br)cn2)[C@@H]1C
InChIInChI=1S/C20H24BrN3O2/c1-3-26-18-9-5-4-7-16(18)20(25)24-12-6-8-17(14(24)2)23-19-11-10-15(21)13-22-19/h4-5,7,9-11,13-14,17H,3,6,8,12H2,1-2H3,(H,22,23)/t14-,17+/m0/s1
InChIKeyIOFVLWDJTIMEEM-WMLDXEAASA-N
MW418.34 g/mol
LogP4.35
Rot. Bonds5

About [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone

[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone (PubChem CID 86271676) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
PubChem CID86271676
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(Br)cn2)[C@@H]1C
InChIInChI=1S/C20H24BrN3O2/c1-3-26-18-9-5-4-7-16(18)20(25)24-12-6-8-17(14(24)2)23-19-11-10-15(21)13-22-19/h4-5,7,9-11,13-14,17H,3,6,8,12H2,1-2H3,(H,22,23)/t14-,17+/m0/s1
InChIKeyIOFVLWDJTIMEEM-WMLDXEAASA-N
XLogP4.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone?
The IUPAC name of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone (CID 86271676) is [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone.
What is the SMILES notation for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone?
The canonical SMILES for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone is CCOc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(Br)cn2)[C@@H]1C.
What is the InChIKey of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone?
The InChIKey is IOFVLWDJTIMEEM-WMLDXEAASA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-3-26-18-9-5-4-7-16(18)20(25)24-12-6-8-17(14(24)2)23-19-11-10-15(21)13-22-19/h4-5,7,9-11,13-14,17H,3,6,8,12H2,1-2H3,(H,22,23)/t14-,17+/m0/s1.
What are the key properties of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone?
[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone has a molecular weight of 418.34 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone is sourced from PubChem (CID 86271676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).