1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one

C15H21BrN2O2 — CID 82860337

IUPAC1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one
SMILESCOc1cc(Br)cc(N2CCCC(NC(C)C)C2=O)c1
InChIInChI=1S/C15H21BrN2O2/c1-10(2)17-14-5-4-6-18(15(14)19)12-7-11(16)8-13(9-12)20-3/h7-10,14,17H,4-6H2,1-3H3
InChIKeyUPMYDLAMRDRWHQ-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.95
Rot. Bonds4

About 1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one

1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one (PubChem CID 82860337) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one
PubChem CID82860337
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one
SMILESCOc1cc(Br)cc(N2CCCC(NC(C)C)C2=O)c1
InChIInChI=1S/C15H21BrN2O2/c1-10(2)17-14-5-4-6-18(15(14)19)12-7-11(16)8-13(9-12)20-3/h7-10,14,17H,4-6H2,1-3H3
InChIKeyUPMYDLAMRDRWHQ-UHFFFAOYSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one?
The IUPAC name of 1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one (CID 82860337) is 1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one.
What is the SMILES notation for 1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one?
The canonical SMILES for 1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one is COc1cc(Br)cc(N2CCCC(NC(C)C)C2=O)c1.
What is the InChIKey of 1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one?
The InChIKey is UPMYDLAMRDRWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10(2)17-14-5-4-6-18(15(14)19)12-7-11(16)8-13(9-12)20-3/h7-10,14,17H,4-6H2,1-3H3.
What are the key properties of 1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one?
1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one has a molecular weight of 341.25 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methoxyphenyl)-3-(propan-2-ylamino)piperidin-2-one is sourced from PubChem (CID 82860337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).