N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

C16H23ClIN3O — CID 110032466

IUPACN'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/Cc2cc(Cl)cc3c2OCC3)CC1.I
InChIInChI=1S/C16H22ClN3O.HI/c1-11-2-5-20(6-3-11)16(18)19-10-13-9-14(17)8-12-4-7-21-15(12)13;/h8-9,11H,2-7,10H2,1H3,(H2,18,19);1H
InChIKeyABGGXSKOJMJMPW-UHFFFAOYSA-N
MW435.74 g/mol
LogP3.44
Rot. Bonds2

About N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 110032466) has the molecular formula C16H23ClIN3O and a molecular weight of 435.74 g/mol. Its IUPAC name is N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID110032466
Molecular FormulaC16H23ClIN3O
Molecular Weight435.74 g/mol
Exact Mass435.06
IUPAC NameN'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/Cc2cc(Cl)cc3c2OCC3)CC1.I
InChIInChI=1S/C16H22ClN3O.HI/c1-11-2-5-20(6-3-11)16(18)19-10-13-9-14(17)8-12-4-7-21-15(12)13;/h8-9,11H,2-7,10H2,1H3,(H2,18,19);1H
InChIKeyABGGXSKOJMJMPW-UHFFFAOYSA-N
XLogP3.44
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.74
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110032622
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114502371
N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110920616
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylcyclobutan-1-ol
CID 103564668
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935085
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 110919433
(3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol
CID 113383744
4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920218
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine
CID 113403675
4-methyl-N'-(1,2-oxazol-3-ylmethyl)piperidine-1-carboximidamide
CID 111601356
N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935470

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (CID 110032466) is N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is CC1CCN(/C(N)=N/Cc2cc(Cl)cc3c2OCC3)CC1.I.
What is the InChIKey of N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is ABGGXSKOJMJMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O.HI/c1-11-2-5-20(6-3-11)16(18)19-10-13-9-14(17)8-12-4-7-21-15(12)13;/h8-9,11H,2-7,10H2,1H3,(H2,18,19);1H.
What are the key properties of N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 435.74 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110032466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).