1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

C20H33IN4O — CID 111659085

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CN2CCCC2CO1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-15-6-4-7-17(10-15)16(2)11-22-20(21-3)23-12-19-13-24-9-5-8-18(24)14-25-19;/h4,6-7,10,16,18-19H,5,8-9,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyXVUBTPKQQGVTTH-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.74
Rot. Bonds5

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111659085) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111659085
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CN2CCCC2CO1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-15-6-4-7-17(10-15)16(2)11-22-20(21-3)23-12-19-13-24-9-5-8-18(24)14-25-19;/h4,6-7,10,16,18-19H,5,8-9,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyXVUBTPKQQGVTTH-UHFFFAOYSA-N
XLogP2.74
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.74
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'}, {'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-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111680959
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111660052
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012040
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-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111309089
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894016
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395509
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
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111659856
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852897
1-cyclopentyl-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111771205
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237793

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)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (CID 111659085) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]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)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is C/N=C(/NCC1CN2CCCC2CO1)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is XVUBTPKQQGVTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-15-6-4-7-17(10-15)16(2)11-22-20(21-3)23-12-19-13-24-9-5-8-18(24)14-25-19;/h4,6-7,10,16,18-19H,5,8-9,11-14H2,1-3H3,(H2,21,22,23);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)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 2.74, 5 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)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111659085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).