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

C20H31N3O3 — CID 91920963

IUPACN-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2ccc3c(c2)CCO3)C[C@H]1N(C)C
InChIInChI=1S/C20H31N3O3/c1-22(2)18-13-23(8-6-17(18)11-21-20(24)14-25-3)12-15-4-5-19-16(10-15)7-9-26-19/h4-5,10,17-18H,6-9,11-14H2,1-3H3,(H,21,24)/t17-,18-/m1/s1
InChIKeyPMCBMALHUBKWDI-QZTJIDSGSA-N
MW361.49 g/mol
LogP1.14
Rot. Bonds7

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

N-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide (PubChem CID 91920963) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide
PubChem CID91920963
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2ccc3c(c2)CCO3)C[C@H]1N(C)C
InChIInChI=1S/C20H31N3O3/c1-22(2)18-13-23(8-6-17(18)11-21-20(24)14-25-3)12-15-4-5-19-16(10-15)7-9-26-19/h4-5,10,17-18H,6-9,11-14H2,1-3H3,(H,21,24)/t17-,18-/m1/s1
InChIKeyPMCBMALHUBKWDI-QZTJIDSGSA-N
XLogP1.14
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.14
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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide (CID 91920963) is N-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1CCN(Cc2ccc3c(c2)CCO3)C[C@H]1N(C)C.
What is the InChIKey of N-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
The InChIKey is PMCBMALHUBKWDI-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-22(2)18-13-23(8-6-17(18)11-21-20(24)14-25-3)12-15-4-5-19-16(10-15)7-9-26-19/h4-5,10,17-18H,6-9,11-14H2,1-3H3,(H,21,24)/t17-,18-/m1/s1.
What are the key properties of N-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
N-[[(3S,4R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide has a molecular weight of 361.49 g/mol, XLogP of 1.14, 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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 91920963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).