2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile

C19H25N3O2 — CID 100909807

IUPAC2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile
SMILESN#CCN(CC(=O)N1CCO[C@@H]2CCCC[C@H]21)Cc1ccccc1
InChIInChI=1S/C19H25N3O2/c20-10-11-21(14-16-6-2-1-3-7-16)15-19(23)22-12-13-24-18-9-5-4-8-17(18)22/h1-3,6-7,17-18H,4-5,8-9,11-15H2/t17-,18-/m1/s1
InChIKeyGNLXTPXOQBHTDM-QZTJIDSGSA-N
MW327.43 g/mol
LogP2.18
Rot. Bonds5

About 2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile

2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile (PubChem CID 100909807) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile.

Molecular Properties

Compound Name2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile
PubChem CID100909807
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile
SMILESN#CCN(CC(=O)N1CCO[C@@H]2CCCC[C@H]21)Cc1ccccc1
InChIInChI=1S/C19H25N3O2/c20-10-11-21(14-16-6-2-1-3-7-16)15-19(23)22-12-13-24-18-9-5-4-8-17(18)22/h1-3,6-7,17-18H,4-5,8-9,11-15H2/t17-,18-/m1/s1
InChIKeyGNLXTPXOQBHTDM-QZTJIDSGSA-N
XLogP2.18
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile?
The IUPAC name of 2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile (CID 100909807) is 2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile.
What is the SMILES notation for 2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile?
The canonical SMILES for 2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile is N#CCN(CC(=O)N1CCO[C@@H]2CCCC[C@H]21)Cc1ccccc1.
What is the InChIKey of 2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile?
The InChIKey is GNLXTPXOQBHTDM-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H25N3O2/c20-10-11-21(14-16-6-2-1-3-7-16)15-19(23)22-12-13-24-18-9-5-4-8-17(18)22/h1-3,6-7,17-18H,4-5,8-9,11-15H2/t17-,18-/m1/s1.
What are the key properties of 2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile?
2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile is sourced from PubChem (CID 100909807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).