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

C22H44IN5O2 — CID 111936902

IUPAC1-(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
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCC1CN2CCCC2CO1.I
InChIInChI=1S/C22H43N5O2.HI/c1-4-18(5-2)21(26-10-12-28-13-11-26)15-25-22(23-6-3)24-14-20-16-27-9-7-8-19(27)17-29-20;/h18-21H,4-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyMRCADZWHVLTUSQ-UHFFFAOYSA-N
MW537.53 g/mol
LogP2.16
Rot. Bonds9

About 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

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 (PubChem CID 111936902) has the molecular formula C22H44IN5O2 and a molecular weight of 537.53 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-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(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
PubChem CID111936902
Molecular FormulaC22H44IN5O2
Molecular Weight537.53 g/mol
Exact Mass537.25
IUPAC Name1-(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
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCC1CN2CCCC2CO1.I
InChIInChI=1S/C22H43N5O2.HI/c1-4-18(5-2)21(26-10-12-28-13-11-26)15-25-22(23-6-3)24-14-20-16-27-9-7-8-19(27)17-29-20;/h18-21H,4-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyMRCADZWHVLTUSQ-UHFFFAOYSA-N
XLogP2.16
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 52.16
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'}, {'alert_name': 'iodine', '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-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111936025
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111702211
N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111936331
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-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111931790
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111347204
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111636785
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957873

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-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
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-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111936902) is 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.
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-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
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-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCC1CN2CCCC2CO1.I.
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-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is MRCADZWHVLTUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O2.HI/c1-4-18(5-2)21(26-10-12-28-13-11-26)15-25-22(23-6-3)24-14-20-16-27-9-7-8-19(27)17-29-20;/h18-21H,4-17H2,1-3H3,(H2,23,24,25);1H.
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-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
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 has a molecular weight of 537.53 g/mol, XLogP of 2.16, 9 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-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111936902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).