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

C18H34N4O — CID 111256881

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NC1CCC(C)CC1
InChIInChI=1S/C18H34N4O/c1-3-19-18(21-15-8-6-14(2)7-9-15)20-11-17-12-22-10-4-5-16(22)13-23-17/h14-17H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyFZEXNJQXAZGKHI-UHFFFAOYSA-N
MW322.50 g/mol
LogP1.98
Rot. Bonds4

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine (PubChem CID 111256881) has the molecular formula C18H34N4O and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine
PubChem CID111256881
Molecular FormulaC18H34N4O
Molecular Weight322.50 g/mol
Exact Mass322.27
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NC1CCC(C)CC1
InChIInChI=1S/C18H34N4O/c1-3-19-18(21-15-8-6-14(2)7-9-15)20-11-17-12-22-10-4-5-16(22)13-23-17/h14-17H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyFZEXNJQXAZGKHI-UHFFFAOYSA-N
XLogP1.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.98
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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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919973
N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211824
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine;hydroiodide
CID 111212872
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473920
1-ethyl-3-(4-methylcyclohexyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111764347
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111576454
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111917555
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371242
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649694
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158928
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402112
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111568596

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-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine (CID 111256881) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine is CCN/C(=N\CC1CN2CCCC2CO1)NC1CCC(C)CC1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine?
The InChIKey is FZEXNJQXAZGKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O/c1-3-19-18(21-15-8-6-14(2)7-9-15)20-11-17-12-22-10-4-5-16(22)13-23-17/h14-17H,3-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine has a molecular weight of 322.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine is sourced from PubChem (CID 111256881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).