[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone

C23H27NO4 — CID 26399109

IUPAC[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
SMILESCOc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3cccc4c3OCO4)C2)cc1C
InChIInChI=1S/C23H27NO4/c1-15-10-19(11-16(2)22(15)26-3)21(25)17-7-5-9-24(12-17)13-18-6-4-8-20-23(18)28-14-27-20/h4,6,8,10-11,17H,5,7,9,12-14H2,1-3H3/t17-/m1/s1
InChIKeyFLRQJZRKQGFKMG-QGZVFWFLSA-N
MW381.47 g/mol
LogP4.14
Rot. Bonds5

About [(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone

[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone (PubChem CID 26399109) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is [(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
PubChem CID26399109
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
SMILESCOc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3cccc4c3OCO4)C2)cc1C
InChIInChI=1S/C23H27NO4/c1-15-10-19(11-16(2)22(15)26-3)21(25)17-7-5-9-24(12-17)13-18-6-4-8-20-23(18)28-14-27-20/h4,6,8,10-11,17H,5,7,9,12-14H2,1-3H3/t17-/m1/s1
InChIKeyFLRQJZRKQGFKMG-QGZVFWFLSA-N
XLogP4.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone
CID 45169417
(4-methoxy-3,5-dimethylphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45231207
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42567289
[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45225604
N-[4-[[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 45207136
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 25374648
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 25286163
(3-methoxyphenyl)-[(3R)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26393620
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]methanone
CID 42513467
[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45245584
4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 28871487
1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42286949

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
The IUPAC name of [(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone (CID 26399109) is [(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
The canonical SMILES for [(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone is COc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3cccc4c3OCO4)C2)cc1C.
What is the InChIKey of [(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
The InChIKey is FLRQJZRKQGFKMG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15-10-19(11-16(2)22(15)26-3)21(25)17-7-5-9-24(12-17)13-18-6-4-8-20-23(18)28-14-27-20/h4,6,8,10-11,17H,5,7,9,12-14H2,1-3H3/t17-/m1/s1.
What are the key properties of [(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone has a molecular weight of 381.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone is sourced from PubChem (CID 26399109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).