N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide

C17H24ClN3O2 — CID 110920616

IUPACN'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C17H24ClN3O2/c1-12-3-6-21(7-4-12)17(19)20-5-2-13-10-14(18)16-15(11-13)22-8-9-23-16/h10-12H,2-9H2,1H3,(H2,19,20)
InChIKeyKOSUIDKIXYGWQP-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.70
Rot. Bonds3

About N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide

N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide (PubChem CID 110920616) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide
PubChem CID110920616
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC NameN'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C17H24ClN3O2/c1-12-3-6-21(7-4-12)17(19)20-5-2-13-10-14(18)16-15(11-13)22-8-9-23-16/h10-12H,2-9H2,1H3,(H2,19,20)
InChIKeyKOSUIDKIXYGWQP-UHFFFAOYSA-N
XLogP2.70
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.70
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'}

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Related Compounds

ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111038216
ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038215
ethyl 1-[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155663
N'-[2-(2-chlorophenyl)ethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920368
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935085
N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119117665
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597957
N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110032466
N'-[2-(5-bromothiophen-2-yl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110921015
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111038183
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111038214

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide (CID 110920616) is N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide is CC1CCN(/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)CC1.
What is the InChIKey of N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide?
The InChIKey is KOSUIDKIXYGWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-12-3-6-21(7-4-12)17(19)20-5-2-13-10-14(18)16-15(11-13)22-8-9-23-16/h10-12H,2-9H2,1H3,(H2,19,20).
What are the key properties of N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide?
N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide has a molecular weight of 337.85 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 110920616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).