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

C20H31N3O2 — CID 111210291

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide
SMILESC/N=C(/NCC(C)(C)c1ccc2c(c1)OCCO2)N1CCC(C)CC1
InChIInChI=1S/C20H31N3O2/c1-15-7-9-23(10-8-15)19(21-4)22-14-20(2,3)16-5-6-17-18(13-16)25-12-11-24-17/h5-6,13,15H,7-12,14H2,1-4H3,(H,21,22)
InChIKeyAJCZDWBJGHYBSO-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.04
Rot. Bonds3

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

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide (PubChem CID 111210291) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide
PubChem CID111210291
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide
SMILESC/N=C(/NCC(C)(C)c1ccc2c(c1)OCCO2)N1CCC(C)CC1
InChIInChI=1S/C20H31N3O2/c1-15-7-9-23(10-8-15)19(21-4)22-14-20(2,3)16-5-6-17-18(13-16)25-12-11-24-17/h5-6,13,15H,7-12,14H2,1-4H3,(H,21,22)
InChIKeyAJCZDWBJGHYBSO-UHFFFAOYSA-N
XLogP3.04
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.04
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]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210290
ethyl 1-[N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156866
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741481
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144818
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111212040
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide
CID 110920365
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
CID 111159622
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931338
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261402
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]oxane-4-carboxamide
CID 113090626
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide (CID 111210291) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide is C/N=C(/NCC(C)(C)c1ccc2c(c1)OCCO2)N1CCC(C)CC1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide?
The InChIKey is AJCZDWBJGHYBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-7-9-23(10-8-15)19(21-4)22-14-20(2,3)16-5-6-17-18(13-16)25-12-11-24-17/h5-6,13,15H,7-12,14H2,1-4H3,(H,21,22).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide has a molecular weight of 345.49 g/mol, XLogP of 3.04, 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]-N',4-dimethylpiperidine-1-carboximidamide is sourced from PubChem (CID 111210291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).