[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride

C20H29ClN2O3 — CID 163328033

IUPAC[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
SMILESCC1CCCN(C(=O)C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-15-3-2-8-22(12-15)20(23)17-6-9-21(10-7-17)13-16-4-5-18-19(11-16)25-14-24-18;/h4-5,11,15,17H,2-3,6-10,12-14H2,1H3;1H
InChIKeyUKUGGSGMCKGIND-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.31
Rot. Bonds3

About [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride

[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride (PubChem CID 163328033) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
PubChem CID163328033
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
SMILESCC1CCCN(C(=O)C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-15-3-2-8-22(12-15)20(23)17-6-9-21(10-7-17)13-16-4-5-18-19(11-16)25-14-24-18;/h4-5,11,15,17H,2-3,6-10,12-14H2,1H3;1H
InChIKeyUKUGGSGMCKGIND-UHFFFAOYSA-N
XLogP3.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
[(3S)-3-methylpiperidin-1-yl]-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methanone
CID 1096649
[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 26315830
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 56886383
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 95710515
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92684898
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56894262

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride (CID 163328033) is [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride is CC1CCCN(C(=O)C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.Cl.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride?
The InChIKey is UKUGGSGMCKGIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.ClH/c1-15-3-2-8-22(12-15)20(23)17-6-9-21(10-7-17)13-16-4-5-18-19(11-16)25-14-24-18;/h4-5,11,15,17H,2-3,6-10,12-14H2,1H3;1H.
What are the key properties of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride?
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride has a molecular weight of 380.92 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 163328033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).