1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine

C14H28N4O — CID 56801500

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC1CN2CCCC2CO1
InChIInChI=1S/C14H28N4O/c1-4-11(2)17-14(15-3)16-8-13-9-18-7-5-6-12(18)10-19-13/h11-13H,4-10H2,1-3H3,(H2,15,16,17)
InChIKeyGKWNTTRKECYQEF-UHFFFAOYSA-N
MW268.40 g/mol
LogP0.81
Rot. Bonds4

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine (PubChem CID 56801500) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine
PubChem CID56801500
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC1CN2CCCC2CO1
InChIInChI=1S/C14H28N4O/c1-4-11(2)17-14(15-3)16-8-13-9-18-7-5-6-12(18)10-19-13/h11-13H,4-10H2,1-3H3,(H2,15,16,17)
InChIKeyGKWNTTRKECYQEF-UHFFFAOYSA-N
XLogP0.81
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine (CID 56801500) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine is CCC(C)N/C(=N\C)NCC1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine?
The InChIKey is GKWNTTRKECYQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O/c1-4-11(2)17-14(15-3)16-8-13-9-18-7-5-6-12(18)10-19-13/h11-13H,4-10H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine has a molecular weight of 268.40 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-butan-2-yl-2-methylguanidine is sourced from PubChem (CID 56801500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).