N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C21H33IN4O — CID 111725622

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CN2CCCC2CO1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C21H32N4O.HI/c1-22-21(23-13-20-15-24-10-5-8-19(24)16-26-20)25-11-9-18(14-25)12-17-6-3-2-4-7-17;/h2-4,6-7,18-20H,5,8-16H2,1H3,(H,22,23);1H
InChIKeyQCFCOSOIKDTVCQ-UHFFFAOYSA-N
MW484.43 g/mol
LogP2.61
Rot. Bonds4

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725622) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111725622
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CN2CCCC2CO1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C21H32N4O.HI/c1-22-21(23-13-20-15-24-10-5-8-19(24)16-26-20)25-11-9-18(14-25)12-17-6-3-2-4-7-17;/h2-4,6-7,18-20H,5,8-16H2,1H3,(H,22,23);1H
InChIKeyQCFCOSOIKDTVCQ-UHFFFAOYSA-N
XLogP2.61
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
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'}

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111725623
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-benzyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959930
3-benzyl-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725310
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144919
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3-dimethylpiperidine-1-carboximidamide
CID 111144920
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153878
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148745
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153879
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111187015
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
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337

Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111725622) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CN2CCCC2CO1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QCFCOSOIKDTVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-22-21(23-13-20-15-24-10-5-8-19(24)16-26-20)25-11-9-18(14-25)12-17-6-3-2-4-7-17;/h2-4,6-7,18-20H,5,8-16H2,1H3,(H,22,23);1H.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).