[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone

C19H28N2O3 — CID 97365325

IUPAC[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCO[C@H]2[C@H](OCCN(C)C)CC[C@@H]21
InChIInChI=1S/C19H28N2O3/c1-14-6-4-5-7-15(14)19(22)21-11-13-24-18-16(21)8-9-17(18)23-12-10-20(2)3/h4-7,16-18H,8-13H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyMMRYWAUVPLSRLK-RCCFBDPRSA-N
MW332.44 g/mol
LogP1.95
Rot. Bonds5

About [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone

[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone (PubChem CID 97365325) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone
PubChem CID97365325
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCO[C@H]2[C@H](OCCN(C)C)CC[C@@H]21
InChIInChI=1S/C19H28N2O3/c1-14-6-4-5-7-15(14)19(22)21-11-13-24-18-16(21)8-9-17(18)23-12-10-20(2)3/h4-7,16-18H,8-13H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyMMRYWAUVPLSRLK-RCCFBDPRSA-N
XLogP1.95
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone?
The IUPAC name of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone (CID 97365325) is [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCO[C@H]2[C@H](OCCN(C)C)CC[C@@H]21.
What is the InChIKey of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone?
The InChIKey is MMRYWAUVPLSRLK-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-6-4-5-7-15(14)19(22)21-11-13-24-18-16(21)8-9-17(18)23-12-10-20(2)3/h4-7,16-18H,8-13H2,1-3H3/t16-,17+,18+/m0/s1.
What are the key properties of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone?
[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone has a molecular weight of 332.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 97365325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).