N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride

C16H24ClN3O2 — CID 3076222

IUPACN'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride
SMILESCl.N/C(=N\CCN1CCCCC1)C1COc2ccccc2O1
InChIInChI=1S/C16H23N3O2.ClH/c17-16(18-8-11-19-9-4-1-5-10-19)15-12-20-13-6-2-3-7-14(13)21-15;/h2-3,6-7,15H,1,4-5,8-12H2,(H2,17,18);1H
InChIKeyCTCBVCZBQIWHLN-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.09
Rot. Bonds4

About N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride

N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride (PubChem CID 3076222) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride
PubChem CID3076222
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC NameN'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride
SMILESCl.N/C(=N\CCN1CCCCC1)C1COc2ccccc2O1
InChIInChI=1S/C16H23N3O2.ClH/c17-16(18-8-11-19-9-4-1-5-10-19)15-12-20-13-6-2-3-7-14(13)21-15;/h2-3,6-7,15H,1,4-5,8-12H2,(H2,17,18);1H
InChIKeyCTCBVCZBQIWHLN-UHFFFAOYSA-N
XLogP2.09
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride
CID 24834938
2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089171
N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride
CID 3076218
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7210185
(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7203782
N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 65352140
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
[(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1421128
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829

Frequently Asked Questions

What is the IUPAC name of N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride?
The IUPAC name of N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride (CID 3076222) is N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride.
What is the SMILES notation for N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride?
The canonical SMILES for N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride is Cl.N/C(=N\CCN1CCCCC1)C1COc2ccccc2O1.
What is the InChIKey of N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride?
The InChIKey is CTCBVCZBQIWHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.ClH/c17-16(18-8-11-19-9-4-1-5-10-19)15-12-20-13-6-2-3-7-14(13)21-15;/h2-3,6-7,15H,1,4-5,8-12H2,(H2,17,18);1H.
What are the key properties of N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride?
N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride is sourced from PubChem (CID 3076222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).