1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone

C21H23NO3 — CID 97005752

IUPAC1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone
SMILESCc1ccc(C[C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H23NO3/c1-15-4-6-16(7-5-15)11-17-3-2-10-22(13-17)21(23)18-8-9-19-20(12-18)25-14-24-19/h4-9,12,17H,2-3,10-11,13-14H2,1H3/t17-/m0/s1
InChIKeyBVASDKJOVPEJNO-KRWDZBQOSA-N
MW337.42 g/mol
LogP3.82
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone (PubChem CID 97005752) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone
PubChem CID97005752
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone
SMILESCc1ccc(C[C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H23NO3/c1-15-4-6-16(7-5-15)11-17-3-2-10-22(13-17)21(23)18-8-9-19-20(12-18)25-14-24-19/h4-9,12,17H,2-3,10-11,13-14H2,1H3/t17-/m0/s1
InChIKeyBVASDKJOVPEJNO-KRWDZBQOSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51079196
N-[[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 25451717
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
1-methyl-5-[(3S)-3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]pyridin-2-one
CID 95289755
1,3-benzodioxol-5-yl-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 7396220
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204710
1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone
CID 93223383
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
2-amino-1-[3-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone
CID 166226482
2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 52518702
1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42541920
1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95338015

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone (CID 97005752) is 1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone is Cc1ccc(C[C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is BVASDKJOVPEJNO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15-4-6-16(7-5-15)11-17-3-2-10-22(13-17)21(23)18-8-9-19-20(12-18)25-14-24-19/h4-9,12,17H,2-3,10-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 337.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 97005752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).