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

C21H23NO4 — CID 93223383

IUPAC1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone
SMILESCc1cccc(CO[C@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C21H23NO4/c1-15-4-2-5-16(10-15)13-24-18-6-3-9-22(12-18)21(23)17-7-8-19-20(11-17)26-14-25-19/h2,4-5,7-8,10-11,18H,3,6,9,12-14H2,1H3/t18-/m0/s1
InChIKeyCZEKGYZJMAAQBG-SFHVURJKSA-N
MW353.42 g/mol
LogP3.55
Rot. Bonds4

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

1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone (PubChem CID 93223383) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone
PubChem CID93223383
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone
SMILESCc1cccc(CO[C@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C21H23NO4/c1-15-4-2-5-16(10-15)13-24-18-6-3-9-22(12-18)21(23)17-7-8-19-20(11-17)26-14-25-19/h2,4-5,7-8,10-11,18H,3,6,9,12-14H2,1H3/t18-/m0/s1
InChIKeyCZEKGYZJMAAQBG-SFHVURJKSA-N
XLogP3.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[3-[(2-fluorophenyl)methoxy]piperidin-1-yl]methanone
CID 42844104
[(3S)-3-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-(3-methylphenyl)methanone
CID 93223584
[3-[(3-fluorophenyl)methoxy]piperidin-1-yl]-(4-methylphenyl)methanone
CID 42844148
1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23762555
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
(3-chlorophenyl)-[3-[(3-chlorophenyl)methoxy]piperidin-1-yl]methanone
CID 46028796
(4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone
CID 46028932
1,3-benzodioxol-5-yl-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone
CID 97005752
1,3-benzodioxol-5-yl-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methanone
CID 129357465
[3-[(3-chlorophenyl)methoxy]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 46028783
(3,4-dichlorophenyl)-[3-[(3-fluorophenyl)methoxy]piperidin-1-yl]methanone
CID 42844152
(3-methoxypiperidin-1-yl)-(3-methylphenyl)methanone
CID 122545527

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone (CID 93223383) is 1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone is Cc1cccc(CO[C@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone?
The InChIKey is CZEKGYZJMAAQBG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15-4-2-5-16(10-15)13-24-18-6-3-9-22(12-18)21(23)17-7-8-19-20(11-17)26-14-25-19/h2,4-5,7-8,10-11,18H,3,6,9,12-14H2,1H3/t18-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone has a molecular weight of 353.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 93223383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).