4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide

C19H29FN4O — CID 75496457

IUPAC4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide
SMILESCCN/C(=N\CCCF)N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C19H29FN4O/c1-2-21-19(22-10-6-9-20)24-14-17-18(15-24)25-12-11-23(17)13-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,22)
InChIKeyBUGYEXFMXAUHDU-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.90
Rot. Bonds6

About 4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide

4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide (PubChem CID 75496457) has the molecular formula C19H29FN4O and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide
PubChem CID75496457
Molecular FormulaC19H29FN4O
Molecular Weight348.47 g/mol
Exact Mass348.23
IUPAC Name4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide
SMILESCCN/C(=N\CCCF)N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C19H29FN4O/c1-2-21-19(22-10-6-9-20)24-14-17-18(15-24)25-12-11-23(17)13-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,22)
InChIKeyBUGYEXFMXAUHDU-UHFFFAOYSA-N
XLogP1.90
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
2-[[(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047275
2-[[(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110059711
4-benzyl-N-(2-methylcyclopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 71970355
2-[[(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047263
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 98793047
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97066356
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110959850
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-thiophen-2-ylmethanone
CID 71970238

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide?
The IUPAC name of 4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide (CID 75496457) is 4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide.
What is the SMILES notation for 4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide?
The canonical SMILES for 4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide is CCN/C(=N\CCCF)N1CC2OCCN(Cc3ccccc3)C2C1.
What is the InChIKey of 4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide?
The InChIKey is BUGYEXFMXAUHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O/c1-2-21-19(22-10-6-9-20)24-14-17-18(15-24)25-12-11-23(17)13-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,22).
What are the key properties of 4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide?
4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide has a molecular weight of 348.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-ethyl-N'-(3-fluoropropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide is sourced from PubChem (CID 75496457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).