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

C14H28N4O2 — CID 111237793

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCC1CN2CCCC2CO1)NC(C)COC
InChIInChI=1S/C14H28N4O2/c1-11(9-19-3)17-14(15-2)16-7-13-8-18-6-4-5-12(18)10-20-13/h11-13H,4-10H2,1-3H3,(H2,15,16,17)
InChIKeyKQOHNDYHBZBLDF-UHFFFAOYSA-N
MW284.40 g/mol
LogP0.05
Rot. Bonds5

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine (PubChem CID 111237793) has the molecular formula C14H28N4O2 and a molecular weight of 284.40 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-(1-methoxypropan-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-(1-methoxypropan-2-yl)-2-methylguanidine
PubChem CID111237793
Molecular FormulaC14H28N4O2
Molecular Weight284.40 g/mol
Exact Mass284.22
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCC1CN2CCCC2CO1)NC(C)COC
InChIInChI=1S/C14H28N4O2/c1-11(9-19-3)17-14(15-2)16-7-13-8-18-6-4-5-12(18)10-20-13/h11-13H,4-10H2,1-3H3,(H2,15,16,17)
InChIKeyKQOHNDYHBZBLDF-UHFFFAOYSA-N
XLogP0.05
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978054
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110965649
1-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylguanidine
CID 97101608
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111897010
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-3-methoxypropanamide
CID 81102716
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609931
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3-dimethylpiperidine-1-carboximidamide
CID 111144920
2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111383938
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 111946830
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935567
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144919
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide
CID 111947512

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-(1-methoxypropan-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-(1-methoxypropan-2-yl)-2-methylguanidine (CID 111237793) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(1-methoxypropan-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-(1-methoxypropan-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-(1-methoxypropan-2-yl)-2-methylguanidine is C/N=C(/NCC1CN2CCCC2CO1)NC(C)COC.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The InChIKey is KQOHNDYHBZBLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2/c1-11(9-19-3)17-14(15-2)16-7-13-8-18-6-4-5-12(18)10-20-13/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-(1-methoxypropan-2-yl)-2-methylguanidine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine has a molecular weight of 284.40 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1-methoxypropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 111237793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).