[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone

C22H25NO5 — CID 95725717

IUPAC[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)[C@H]1CCCN(C(=O)c2cccc(OC)c2OC)C1
InChIInChI=1S/C22H25NO5/c1-26-18-11-5-4-9-16(18)20(24)15-8-7-13-23(14-15)22(25)17-10-6-12-19(27-2)21(17)28-3/h4-6,9-12,15H,7-8,13-14H2,1-3H3/t15-/m0/s1
InChIKeyVWJXOEMEXXWZTA-HNNXBMFYSA-N
MW383.44 g/mol
LogP3.45
Rot. Bonds6

About [(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone

[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone (PubChem CID 95725717) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
PubChem CID95725717
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)[C@H]1CCCN(C(=O)c2cccc(OC)c2OC)C1
InChIInChI=1S/C22H25NO5/c1-26-18-11-5-4-9-16(18)20(24)15-8-7-13-23(14-15)22(25)17-10-6-12-19(27-2)21(17)28-3/h4-6,9-12,15H,7-8,13-14H2,1-3H3/t15-/m0/s1
InChIKeyVWJXOEMEXXWZTA-HNNXBMFYSA-N
XLogP3.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methoxyphenyl)-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]methanone
CID 45180688
1-(2,3-dimethoxybenzoyl)-N-phenylpiperidine-3-carboxamide
CID 18124202
[1-(2-methoxybenzoyl)piperidin-3-yl]-(4-methoxyphenyl)methanone
CID 110394690
(3S)-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113565
(4-chlorophenyl)-[1-(2-methoxybenzoyl)piperidin-3-yl]methanone
CID 110289388
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
cyclohexyl-(2,3-dimethoxyphenyl)methanone
CID 105076806
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95711262
(2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone
CID 124741062
(3R)-1-[2-(difluoromethoxy)-3-methoxybenzoyl]piperidine-3-carboxamide
CID 94870214
cyclooctyl-(2-methoxyphenyl)methanone
CID 80602820

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone (CID 95725717) is [(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)[C@H]1CCCN(C(=O)c2cccc(OC)c2OC)C1.
What is the InChIKey of [(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone?
The InChIKey is VWJXOEMEXXWZTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-26-18-11-5-4-9-16(18)20(24)15-8-7-13-23(14-15)22(25)17-10-6-12-19(27-2)21(17)28-3/h4-6,9-12,15H,7-8,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of [(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone?
[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone has a molecular weight of 383.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 95725717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).