N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide

C21H22N2O5 — CID 16922018

IUPACN-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1
InChIInChI=1S/C21H22N2O5/c24-20(8-4-7-15-5-2-1-3-6-15)22-12-17-13-23(21(25)28-17)16-9-10-18-19(11-16)27-14-26-18/h1-3,5-6,9-11,17H,4,7-8,12-14H2,(H,22,24)
InChIKeyLGYISTMCHAMMBL-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.88
Rot. Bonds7

About N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide

N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide (PubChem CID 16922018) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide
PubChem CID16922018
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1
InChIInChI=1S/C21H22N2O5/c24-20(8-4-7-15-5-2-1-3-6-15)22-12-17-13-23(21(25)28-17)16-9-10-18-19(11-16)27-14-26-18/h1-3,5-6,9-11,17H,4,7-8,12-14H2,(H,22,24)
InChIKeyLGYISTMCHAMMBL-UHFFFAOYSA-N
XLogP2.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide (CID 16922018) is N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide is O=C(CCCc1ccccc1)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide?
The InChIKey is LGYISTMCHAMMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-20(8-4-7-15-5-2-1-3-6-15)22-12-17-13-23(21(25)28-17)16-9-10-18-19(11-16)27-14-26-18/h1-3,5-6,9-11,17H,4,7-8,12-14H2,(H,22,24).
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide?
N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide has a molecular weight of 382.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-phenylbutanamide is sourced from PubChem (CID 16922018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).