(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone

C16H25BrN2O — CID 114593414

IUPAC(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2cc(Br)cn2C(C)C)C1
InChIInChI=1S/C16H25BrN2O/c1-10(2)18-9-14(17)7-15(18)16(20)19-8-11(3)6-12(4)13(19)5/h7,9-13H,6,8H2,1-5H3
InChIKeyPLWPRGJHSUWVLC-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.34
Rot. Bonds2

About (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone

(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone (PubChem CID 114593414) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone
PubChem CID114593414
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2cc(Br)cn2C(C)C)C1
InChIInChI=1S/C16H25BrN2O/c1-10(2)18-9-14(17)7-15(18)16(20)19-8-11(3)6-12(4)13(19)5/h7,9-13H,6,8H2,1-5H3
InChIKeyPLWPRGJHSUWVLC-UHFFFAOYSA-N
XLogP4.34
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone (CID 114593414) is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone is CC1CC(C)C(C)N(C(=O)c2cc(Br)cn2C(C)C)C1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The InChIKey is PLWPRGJHSUWVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-10(2)18-9-14(17)7-15(18)16(20)19-8-11(3)6-12(4)13(19)5/h7,9-13H,6,8H2,1-5H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone has a molecular weight of 341.29 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 114593414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).