1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone

C29H33N3O4 — CID 118755586

IUPAC1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
SMILESCCN(Cc1ccncc1)Cc1cccc(OCC2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C29H33N3O4/c1-2-31(17-22-10-12-30-13-11-22)18-23-5-3-7-26(15-23)34-20-24-6-4-14-32(19-24)29(33)25-8-9-27-28(16-25)36-21-35-27/h3,5,7-13,15-16,24H,2,4,6,14,17-21H2,1H3
InChIKeySWSHUJDORZHTDC-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.76
Rot. Bonds9

About 1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone (PubChem CID 118755586) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
PubChem CID118755586
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
SMILESCCN(Cc1ccncc1)Cc1cccc(OCC2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C29H33N3O4/c1-2-31(17-22-10-12-30-13-11-22)18-23-5-3-7-26(15-23)34-20-24-6-4-14-32(19-24)29(33)25-8-9-27-28(16-25)36-21-35-27/h3,5,7-13,15-16,24H,2,4,6,14,17-21H2,1H3
InChIKeySWSHUJDORZHTDC-UHFFFAOYSA-N
XLogP4.76
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42541920
[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 94979993
2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone
CID 45191026
[(3R)-3-[[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]methyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 42162569
(3-fluorophenyl)-[(3R)-3-[[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42368051
1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone
CID 97005752
N-[[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 25451717
1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone
CID 93223383
1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122161050
(2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 51586614
2-(3-methoxyphenyl)-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 53150064
N-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51079196

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone (CID 118755586) is 1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone is CCN(Cc1ccncc1)Cc1cccc(OCC2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
The InChIKey is SWSHUJDORZHTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-2-31(17-22-10-12-30-13-11-22)18-23-5-3-7-26(15-23)34-20-24-6-4-14-32(19-24)29(33)25-8-9-27-28(16-25)36-21-35-27/h3,5,7-13,15-16,24H,2,4,6,14,17-21H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone has a molecular weight of 487.60 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118755586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).