N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide

C13H26N4O2 — CID 104885426

IUPACN-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide
SMILESCOCCC/N=C(\NN)N1CCOC2CCCCC21
InChIInChI=1S/C13H26N4O2/c1-18-9-4-7-15-13(16-14)17-8-10-19-12-6-3-2-5-11(12)17/h11-12H,2-10,14H2,1H3,(H,15,16)
InChIKeyBIBTZAITSMRMSC-UHFFFAOYSA-N
MW270.38 g/mol
LogP0.49
Rot. Bonds4

About N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide

N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide (PubChem CID 104885426) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide
PubChem CID104885426
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC NameN-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide
SMILESCOCCC/N=C(\NN)N1CCOC2CCCCC21
InChIInChI=1S/C13H26N4O2/c1-18-9-4-7-15-13(16-14)17-8-10-19-12-6-3-2-5-11(12)17/h11-12H,2-10,14H2,1H3,(H,15,16)
InChIKeyBIBTZAITSMRMSC-UHFFFAOYSA-N
XLogP0.49
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-amino-N'-(3-methoxypropyl)-3-methylmorpholine-4-carboximidamide
CID 104883871
N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide
CID 104888677
N-amino-N'-(3-ethoxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide
CID 104887886
N-amino-N'-cyclohexyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide
CID 104884561
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79473416
N-amino-3-methoxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide
CID 103542263
N-amino-N'-(3-methoxypropyl)-2,2-dimethylpyrrolidine-1-carboximidamide
CID 104885913
N-amino-N'-(3-methoxypropyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 104887576
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79479749
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-methoxypropan-1-one
CID 114144993
methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate
CID 100909929
chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate
CID 164660396

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide?
The IUPAC name of N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide (CID 104885426) is N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide.
What is the SMILES notation for N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide?
The canonical SMILES for N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide is COCCC/N=C(\NN)N1CCOC2CCCCC21.
What is the InChIKey of N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide?
The InChIKey is BIBTZAITSMRMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2/c1-18-9-4-7-15-13(16-14)17-8-10-19-12-6-3-2-5-11(12)17/h11-12H,2-10,14H2,1H3,(H,15,16).
What are the key properties of N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide?
N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide has a molecular weight of 270.38 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide is sourced from PubChem (CID 104885426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).