N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide

C17H26IN3O2 — CID 110935085

IUPACN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/Cc2ccc3c(c2)OCCCO3)CC1.I
InChIInChI=1S/C17H25N3O2.HI/c1-13-5-7-20(8-6-13)17(18)19-12-14-3-4-15-16(11-14)22-10-2-9-21-15;/h3-4,11,13H,2,5-10,12H2,1H3,(H2,18,19);1H
InChIKeyFJLDDUVNHCWUOR-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.01
Rot. Bonds2

About N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 110935085) has the molecular formula C17H26IN3O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID110935085
Molecular FormulaC17H26IN3O2
Molecular Weight431.32 g/mol
Exact Mass431.11
IUPAC NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/Cc2ccc3c(c2)OCCCO3)CC1.I
InChIInChI=1S/C17H25N3O2.HI/c1-13-5-7-20(8-6-13)17(18)19-12-14-3-4-15-16(11-14)22-10-2-9-21-15;/h3-4,11,13H,2,5-10,12H2,1H3,(H2,18,19);1H
InChIKeyFJLDDUVNHCWUOR-UHFFFAOYSA-N
XLogP3.01
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.01
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'}

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111086665
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920412
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide
CID 110920365
N'-[(3-methoxy-4-methylphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920623
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 110920413
N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110927914
4-methyl-N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110919533
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide
CID 111086610
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111212040
N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920159
N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110919958

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide (CID 110935085) is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide is CC1CCN(/C(N)=N/Cc2ccc3c(c2)OCCCO3)CC1.I.
What is the InChIKey of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is FJLDDUVNHCWUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.HI/c1-13-5-7-20(8-6-13)17(18)19-12-14-3-4-15-16(11-14)22-10-2-9-21-15;/h3-4,11,13H,2,5-10,12H2,1H3,(H2,18,19);1H.
What are the key properties of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide?
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 431.32 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110935085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).