[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone

C19H26N2O3 — CID 883912

IUPAC[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCCCC1
InChIInChI=1S/C19H26N2O3/c22-19(21-8-2-1-3-9-21)16-6-10-20(11-7-16)13-15-4-5-17-18(12-15)24-14-23-17/h4-5,12,16H,1-3,6-11,13-14H2
InChIKeyBKCPTCMTVHDZBP-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.64
Rot. Bonds3

About [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone

[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 883912) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
PubChem CID883912
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCCCC1
InChIInChI=1S/C19H26N2O3/c22-19(21-8-2-1-3-9-21)16-6-10-20(11-7-16)13-15-4-5-17-18(12-15)24-14-23-17/h4-5,12,16H,1-3,6-11,13-14H2
InChIKeyBKCPTCMTVHDZBP-UHFFFAOYSA-N
XLogP2.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 163328033
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 26315830
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
[(2S,3aR,7aS)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 124787097
[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366904
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone (CID 883912) is [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone is O=C(C1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCCCC1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is BKCPTCMTVHDZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-19(21-8-2-1-3-9-21)16-6-10-20(11-7-16)13-15-4-5-17-18(12-15)24-14-23-17/h4-5,12,16H,1-3,6-11,13-14H2.
What are the key properties of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone?
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 330.43 g/mol, XLogP of 2.64, 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]-piperidin-1-ylmethanone is sourced from PubChem (CID 883912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).