2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide

C16H23N3O2 — CID 79082416

IUPAC2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide
SMILESNC(=O)c1ccccc1CNCC1CN2CCCC2CO1
InChIInChI=1S/C16H23N3O2/c17-16(20)15-6-2-1-4-12(15)8-18-9-14-10-19-7-3-5-13(19)11-21-14/h1-2,4,6,13-14,18H,3,5,7-11H2,(H2,17,20)
InChIKeyZZWGGIYXLVOZHG-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.74
Rot. Bonds5

About 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide

2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide (PubChem CID 79082416) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide.

Molecular Properties

Compound Name2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide
PubChem CID79082416
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide
SMILESNC(=O)c1ccccc1CNCC1CN2CCCC2CO1
InChIInChI=1S/C16H23N3O2/c17-16(20)15-6-2-1-4-12(15)8-18-9-14-10-19-7-3-5-13(19)11-21-14/h1-2,4,6,13-14,18H,3,5,7-11H2,(H2,17,20)
InChIKeyZZWGGIYXLVOZHG-UHFFFAOYSA-N
XLogP0.74
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide?
The IUPAC name of 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide (CID 79082416) is 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide.
What is the SMILES notation for 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide?
The canonical SMILES for 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide is NC(=O)c1ccccc1CNCC1CN2CCCC2CO1.
What is the InChIKey of 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide?
The InChIKey is ZZWGGIYXLVOZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-16(20)15-6-2-1-4-12(15)8-18-9-14-10-19-7-3-5-13(19)11-21-14/h1-2,4,6,13-14,18H,3,5,7-11H2,(H2,17,20).
What are the key properties of 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide?
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide has a molecular weight of 289.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide is sourced from PubChem (CID 79082416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).