1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine

C21H41N5O2 — CID 111936025

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESCCN/C(=N\CC(CC(C)C)N1CCOCC1)NCC1CN2CCCC2CO1
InChIInChI=1S/C21H41N5O2/c1-4-22-21(24-14-20-15-26-7-5-6-18(26)16-28-20)23-13-19(12-17(2)3)25-8-10-27-11-9-25/h17-20H,4-16H2,1-3H3,(H2,22,23,24)
InChIKeyCPWSEONOLIABDZ-UHFFFAOYSA-N
MW395.59 g/mol
LogP1.15
Rot. Bonds8

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine (PubChem CID 111936025) has the molecular formula C21H41N5O2 and a molecular weight of 395.59 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-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
PubChem CID111936025
Molecular FormulaC21H41N5O2
Molecular Weight395.59 g/mol
Exact Mass395.33
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESCCN/C(=N\CC(CC(C)C)N1CCOCC1)NCC1CN2CCCC2CO1
InChIInChI=1S/C21H41N5O2/c1-4-22-21(24-14-20-15-26-7-5-6-18(26)16-28-20)23-13-19(12-17(2)3)25-8-10-27-11-9-25/h17-20H,4-16H2,1-3H3,(H2,22,23,24)
InChIKeyCPWSEONOLIABDZ-UHFFFAOYSA-N
XLogP1.15
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936024
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936902
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
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136538
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111935385
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109470305
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935458
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111935860
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111687115
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-prop-2-ynylguanidine
CID 111848569
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111935591
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine
CID 111948695

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-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine (CID 111936025) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine.
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-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine is CCN/C(=N\CC(CC(C)C)N1CCOCC1)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-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The InChIKey is CPWSEONOLIABDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O2/c1-4-22-21(24-14-20-15-26-7-5-6-18(26)16-28-20)23-13-19(12-17(2)3)25-8-10-27-11-9-25/h17-20H,4-16H2,1-3H3,(H2,22,23,24).
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-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine has a molecular weight of 395.59 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine is sourced from PubChem (CID 111936025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).