4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile

C19H24N2O4 — CID 94103332

IUPAC4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H24N2O4/c1-2-23-18-11-14(12-20)7-8-17(18)25-13-19(22)21-9-10-24-16-6-4-3-5-15(16)21/h7-8,11,15-16H,2-6,9-10,13H2,1H3/t15-,16+/m0/s1
InChIKeyJNSDCFOOAMODET-JKSUJKDBSA-N
MW344.41 g/mol
LogP2.51
Rot. Bonds5

About 4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile

4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile (PubChem CID 94103332) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
PubChem CID94103332
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H24N2O4/c1-2-23-18-11-14(12-20)7-8-17(18)25-13-19(22)21-9-10-24-16-6-4-3-5-15(16)21/h7-8,11,15-16H,2-6,9-10,13H2,1H3/t15-,16+/m0/s1
InChIKeyJNSDCFOOAMODET-JKSUJKDBSA-N
XLogP2.51
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 94103263
4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 56796156
4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 61344253
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,4-diethoxyphenyl)methanone
CID 60557376
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 11901086
2-(4-cyano-2-ethoxyphenoxy)-N-cyclopentylacetamide
CID 7993285
4-[2-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 136546599
(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 55336527
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-bromonaphthalen-2-yl)oxyethanone
CID 95347592
3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
CID 56799844
3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46570156

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile (CID 94103332) is 4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCC(=O)N1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
The InChIKey is JNSDCFOOAMODET-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-2-23-18-11-14(12-20)7-8-17(18)25-13-19(22)21-9-10-24-16-6-4-3-5-15(16)21/h7-8,11,15-16H,2-6,9-10,13H2,1H3/t15-,16+/m0/s1.
What are the key properties of 4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile has a molecular weight of 344.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 94103332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).