N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide

C19H29N3O2 — CID 110920365

IUPACN'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/CC(C)(C)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H29N3O2/c1-14-6-8-22(9-7-14)18(20)21-13-19(2,3)15-4-5-16-17(12-15)24-11-10-23-16/h4-5,12,14H,6-11,13H2,1-3H3,(H2,20,21)
InChIKeyGQSMKHZDPLDICD-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.78
Rot. Bonds3

About N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide

N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide (PubChem CID 110920365) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide
PubChem CID110920365
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC NameN'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/CC(C)(C)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H29N3O2/c1-14-6-8-22(9-7-14)18(20)21-13-19(2,3)15-4-5-16-17(12-15)24-11-10-23-16/h4-5,12,14H,6-11,13H2,1-3H3,(H2,20,21)
InChIKeyGQSMKHZDPLDICD-UHFFFAOYSA-N
XLogP2.78
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.78
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

N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111091110
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210291
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210290
1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine
CID 110030778
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935085
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
N'-[2-(4-bromophenyl)-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide
CID 111070095
N'-[2-(4-ethylphenyl)-2-methylpropyl]morpholine-4-carboximidamide
CID 111859849
N'-[2-(furan-2-yl)-2-hydroxypropyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111465179
N'-[2-(3-chlorophenyl)-2-methylpropyl]morpholine-4-carboximidamide
CID 111088020
N'-[2-(3-bromophenyl)-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide
CID 111096268
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
CID 111091065

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide (CID 110920365) is N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide is CC1CCN(/C(N)=N/CC(C)(C)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide?
The InChIKey is GQSMKHZDPLDICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14-6-8-22(9-7-14)18(20)21-13-19(2,3)15-4-5-16-17(12-15)24-11-10-23-16/h4-5,12,14H,6-11,13H2,1-3H3,(H2,20,21).
What are the key properties of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide?
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide has a molecular weight of 331.46 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 110920365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).