1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone

C30H34N2O4 — CID 42541920

IUPAC1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
SMILESCN(CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C30H34N2O4/c1-31(17-15-23-6-3-2-4-7-23)19-24-9-12-27(13-10-24)34-21-25-8-5-16-32(20-25)30(33)26-11-14-28-29(18-26)36-22-35-28/h2-4,6-7,9-14,18,25H,5,8,15-17,19-22H2,1H3/t25-/m1/s1
InChIKeyWGSQUPMKYGHLKC-RUZDIDTESA-N
MW486.61 g/mol
LogP5.02
Rot. Bonds9

About 1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone (PubChem CID 42541920) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
PubChem CID42541920
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
SMILESCN(CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C30H34N2O4/c1-31(17-15-23-6-3-2-4-7-23)19-24-9-12-27(13-10-24)34-21-25-8-5-16-32(20-25)30(33)26-11-14-28-29(18-26)36-22-35-28/h2-4,6-7,9-14,18,25H,5,8,15-17,19-22H2,1H3/t25-/m1/s1
InChIKeyWGSQUPMKYGHLKC-RUZDIDTESA-N
XLogP5.02
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 125156488
1,3-benzodioxol-5-yl-[3-[[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 118755586
N-[[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 25451717
[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 45181476
1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone
CID 97005752
3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097651
N-[4-[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]acetamide
CID 45183797
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971294
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
[(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-phenylmethanone
CID 95097695
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966
2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone
CID 45191026

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone (CID 42541920) is 1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone is CN(CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
The InChIKey is WGSQUPMKYGHLKC-RUZDIDTESA-N. The full InChI is InChI=1S/C30H34N2O4/c1-31(17-15-23-6-3-2-4-7-23)19-24-9-12-27(13-10-24)34-21-25-8-5-16-32(20-25)30(33)26-11-14-28-29(18-26)36-22-35-28/h2-4,6-7,9-14,18,25H,5,8,15-17,19-22H2,1H3/t25-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone has a molecular weight of 486.61 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 42541920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).