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

C21H34N4O — CID 111649694

IUPAC2-(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
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C21H34N4O/c1-4-22-21(23-8-7-18-11-16(2)10-17(3)12-18)24-13-20-14-25-9-5-6-19(25)15-26-20/h10-12,19-20H,4-9,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyCQAXOPLWDQLBTL-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.26
Rot. Bonds6

About 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

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 (PubChem CID 111649694) has the molecular formula C21H34N4O and a molecular weight of 358.53 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-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(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
PubChem CID111649694
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name2-(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
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C21H34N4O/c1-4-22-21(23-8-7-18-11-16(2)10-17(3)12-18)24-13-20-14-25-9-5-6-19(25)15-26-20/h10-12,19-20H,4-9,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyCQAXOPLWDQLBTL-UHFFFAOYSA-N
XLogP2.26
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.26
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-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934509
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340442
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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410683
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111649686
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
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111649685
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111649667
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
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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311449

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-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine?
The IUPAC name of 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) is 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.
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-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 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 is CCN/C(=N\CC1CN2CCCC2CO1)NCCc1cc(C)cc(C)c1.
What is the InChIKey of 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?
The InChIKey is CQAXOPLWDQLBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-4-22-21(23-8-7-18-11-16(2)10-17(3)12-18)24-13-20-14-25-9-5-6-19(25)15-26-20/h10-12,19-20H,4-9,13-15H2,1-3H3,(H2,22,23,24).
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-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine?
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 has a molecular weight of 358.53 g/mol, XLogP of 2.26, 6 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-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111649694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).