7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide

C19H25BrN2O3 — CID 139269072

IUPAC7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(Br)c3c(c2)CC(C)(C)O3)C(=O)N1
InChIInChI=1S/C19H25BrN2O3/c1-10-5-11(2)22-18(24)14(10)9-21-17(23)12-6-13-8-19(3,4)25-16(13)15(20)7-12/h6-7,10-11,14H,5,8-9H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyPXLYFGXQKRMMOG-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.05
Rot. Bonds3

About 7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide

7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide (PubChem CID 139269072) has the molecular formula C19H25BrN2O3 and a molecular weight of 409.32 g/mol. Its IUPAC name is 7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide
PubChem CID139269072
Molecular FormulaC19H25BrN2O3
Molecular Weight409.32 g/mol
Exact Mass408.10
IUPAC Name7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(Br)c3c(c2)CC(C)(C)O3)C(=O)N1
InChIInChI=1S/C19H25BrN2O3/c1-10-5-11(2)22-18(24)14(10)9-21-17(23)12-6-13-8-19(3,4)25-16(13)15(20)7-12/h6-7,10-11,14H,5,8-9H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyPXLYFGXQKRMMOG-UHFFFAOYSA-N
XLogP3.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide?
The IUPAC name of 7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide (CID 139269072) is 7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for 7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for 7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide is CC1CC(C)C(CNC(=O)c2cc(Br)c3c(c2)CC(C)(C)O3)C(=O)N1.
What is the InChIKey of 7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide?
The InChIKey is PXLYFGXQKRMMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O3/c1-10-5-11(2)22-18(24)14(10)9-21-17(23)12-6-13-8-19(3,4)25-16(13)15(20)7-12/h6-7,10-11,14H,5,8-9H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of 7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide?
7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide has a molecular weight of 409.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 139269072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).