(3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone

C22H25NO5 — CID 95711372

IUPAC(3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(C(=O)c3ccc(C)cc3O)C2)cc1OC
InChIInChI=1S/C22H25NO5/c1-14-6-8-17(18(24)11-14)22(26)23-10-4-5-16(13-23)21(25)15-7-9-19(27-2)20(12-15)28-3/h6-9,11-12,16,24H,4-5,10,13H2,1-3H3/t16-/m0/s1
InChIKeyCDTBPRPYXWQWBP-INIZCTEOSA-N
MW383.44 g/mol
LogP3.45
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone

(3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone (PubChem CID 95711372) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone
PubChem CID95711372
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(C(=O)c3ccc(C)cc3O)C2)cc1OC
InChIInChI=1S/C22H25NO5/c1-14-6-8-17(18(24)11-14)22(26)23-10-4-5-16(13-23)21(25)15-7-9-19(27-2)20(12-15)28-3/h6-9,11-12,16,24H,4-5,10,13H2,1-3H3/t16-/m0/s1
InChIKeyCDTBPRPYXWQWBP-INIZCTEOSA-N
XLogP3.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxy-4-methylbenzoyl)piperidine-3-carboxamide
CID 43176610
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
(3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone
CID 56852640
(3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone
CID 72908092
[1-(2-methoxybenzoyl)piperidin-3-yl]-(4-methoxyphenyl)methanone
CID 110394690
3-cyclohexyl-1-[(3R)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42346806
1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone
CID 42527385
(4-chlorophenyl)-[1-(2-methoxybenzoyl)piperidin-3-yl]methanone
CID 110289388
[1-(3-methoxybenzoyl)piperidin-3-yl]-(4-methylphenyl)methanone
CID 110394605
[3-(dimethylamino)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 63091098
(3-ethoxypiperidin-1-yl)-(2-hydroxy-4-methylphenyl)methanone
CID 54983413
tert-butyl 3-(4-methoxy-3-methylbenzoyl)piperidine-1-carboxylate
CID 122359770

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone (CID 95711372) is (3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone is COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3ccc(C)cc3O)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone?
The InChIKey is CDTBPRPYXWQWBP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14-6-8-17(18(24)11-14)22(26)23-10-4-5-16(13-23)21(25)15-7-9-19(27-2)20(12-15)28-3/h6-9,11-12,16,24H,4-5,10,13H2,1-3H3/t16-/m0/s1.
What are the key properties of (3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone?
(3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone has a molecular weight of 383.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 95711372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).