[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone

C22H25NO5 — CID 10738732

IUPAC[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H25NO5/c1-25-18-9-7-16(13-20(18)26-2)22(24)23-10-4-3-5-17(23)11-15-6-8-19-21(12-15)28-14-27-19/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3
InChIKeyIJBKCJRSTKEHAV-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.67
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone

[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 10738732) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID10738732
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H25NO5/c1-25-18-9-7-16(13-20(18)26-2)22(24)23-10-4-3-5-17(23)11-15-6-8-19-21(12-15)28-14-27-19/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3
InChIKeyIJBKCJRSTKEHAV-UHFFFAOYSA-N
XLogP3.67
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 110607827
(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 164638183
1,3-benzodioxol-5-yl-[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 95111788
1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396877
[2-(aminomethyl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone;hydrochloride
CID 119467821
(2-ethylpiperidin-1-yl)-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112760228

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 10738732) is [2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCCCC2Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is IJBKCJRSTKEHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-25-18-9-7-16(13-20(18)26-2)22(24)23-10-4-3-5-17(23)11-15-6-8-19-21(12-15)28-14-27-19/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 383.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 10738732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).