N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C19H28IN3O3 — CID 110934578

IUPACN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCCC1.I
InChIInChI=1S/C19H27N3O3.HI/c1-20-18(22-8-2-3-9-22)21-13-19(6-10-23-11-7-19)15-4-5-16-17(12-15)25-14-24-16;/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,20,21);1H
InChIKeyYMLJAGXXIUABFR-UHFFFAOYSA-N
MW473.36 g/mol
LogP2.75
Rot. Bonds3

About N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110934578) has the molecular formula C19H28IN3O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110934578
Molecular FormulaC19H28IN3O3
Molecular Weight473.36 g/mol
Exact Mass473.12
IUPAC NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCCC1.I
InChIInChI=1S/C19H27N3O3.HI/c1-20-18(22-8-2-3-9-22)21-13-19(6-10-23-11-7-19)15-4-5-16-17(12-15)25-14-24-16;/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,20,21);1H
InChIKeyYMLJAGXXIUABFR-UHFFFAOYSA-N
XLogP2.75
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934579
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184717
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416699
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929693
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111246870
2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385047
1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570448
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboxamide
CID 47873402
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610271
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727427

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 110934578) is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCCC1.I.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YMLJAGXXIUABFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.HI/c1-20-18(22-8-2-3-9-22)21-13-19(6-10-23-11-7-19)15-4-5-16-17(12-15)25-14-24-16;/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,20,21);1H.
What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110934578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).