N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide

C16H26BrN3O3 — CID 91920959

IUPACN-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2ccc(Br)o2)C[C@H]1N(C)C
InChIInChI=1S/C16H26BrN3O3/c1-19(2)14-10-20(9-13-4-5-15(17)23-13)7-6-12(14)8-18-16(21)11-22-3/h4-5,12,14H,6-11H2,1-3H3,(H,18,21)/t12-,14-/m1/s1
InChIKeyZLZHZVZJPCCRGR-TZMCWYRMSA-N
MW388.31 g/mol
LogP1.56
Rot. Bonds7

About N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide

N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide (PubChem CID 91920959) has the molecular formula C16H26BrN3O3 and a molecular weight of 388.31 g/mol. Its IUPAC name is N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide
PubChem CID91920959
Molecular FormulaC16H26BrN3O3
Molecular Weight388.31 g/mol
Exact Mass387.12
IUPAC NameN-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2ccc(Br)o2)C[C@H]1N(C)C
InChIInChI=1S/C16H26BrN3O3/c1-19(2)14-10-20(9-13-4-5-15(17)23-13)7-6-12(14)8-18-16(21)11-22-3/h4-5,12,14H,6-11H2,1-3H3,(H,18,21)/t12-,14-/m1/s1
InChIKeyZLZHZVZJPCCRGR-TZMCWYRMSA-N
XLogP1.56
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide (CID 91920959) is N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1CCN(Cc2ccc(Br)o2)C[C@H]1N(C)C.
What is the InChIKey of N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
The InChIKey is ZLZHZVZJPCCRGR-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H26BrN3O3/c1-19(2)14-10-20(9-13-4-5-15(17)23-13)7-6-12(14)8-18-16(21)11-22-3/h4-5,12,14H,6-11H2,1-3H3,(H,18,21)/t12-,14-/m1/s1.
What are the key properties of N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide has a molecular weight of 388.31 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 91920959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).