1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide

C18H35IN4O — CID 111946830

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCC1CN2CCCC2CO1.I
InChIInChI=1S/C18H34N4O.HI/c1-19-18(20-10-4-8-15-6-2-3-7-15)21-12-17-13-22-11-5-9-16(22)14-23-17;/h15-17H,2-14H2,1H3,(H2,19,20,21);1H
InChIKeyJYAPAFLJCFSNRY-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.60
Rot. Bonds6

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111946830) has the molecular formula C18H35IN4O and a molecular weight of 450.41 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-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111946830
Molecular FormulaC18H35IN4O
Molecular Weight450.41 g/mol
Exact Mass450.19
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCC1CN2CCCC2CO1.I
InChIInChI=1S/C18H34N4O.HI/c1-19-18(20-10-4-8-15-6-2-3-7-15)21-12-17-13-22-11-5-9-16(22)14-23-17;/h15-17H,2-14H2,1H3,(H2,19,20,21);1H
InChIKeyJYAPAFLJCFSNRY-UHFFFAOYSA-N
XLogP2.60
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide
CID 111947512
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978054
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110965649
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111897010
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609931
1-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylguanidine
CID 97101608
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559767
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295962
2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111383938
1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111608589
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194480
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292725

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-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide (CID 111946830) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;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-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCC1CCCC1)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-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is JYAPAFLJCFSNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O.HI/c1-19-18(20-10-4-8-15-6-2-3-7-15)21-12-17-13-22-11-5-9-16(22)14-23-17;/h15-17H,2-14H2,1H3,(H2,19,20,21);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-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 450.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111946830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).