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

C22H27NO5 — CID 25460173

IUPAC(2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(OC)c(O)c3)C2)c(OC)c1
InChIInChI=1S/C22H27NO5/c1-26-17-7-8-18(21(12-17)28-3)22(25)16-5-4-10-23(14-16)13-15-6-9-20(27-2)19(24)11-15/h6-9,11-12,16,24H,4-5,10,13-14H2,1-3H3/t16-/m0/s1
InChIKeyMVNDEAGEBQXFFE-INIZCTEOSA-N
MW385.46 g/mol
LogP3.51
Rot. Bonds7

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

(2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone (PubChem CID 25460173) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone
PubChem CID25460173
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(OC)c(O)c3)C2)c(OC)c1
InChIInChI=1S/C22H27NO5/c1-26-17-7-8-18(21(12-17)28-3)22(25)16-5-4-10-23(14-16)13-15-6-9-20(27-2)19(24)11-15/h6-9,11-12,16,24H,4-5,10,13-14H2,1-3H3/t16-/m0/s1
InChIKeyMVNDEAGEBQXFFE-INIZCTEOSA-N
XLogP3.51
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-(2,4-dimethoxyphenyl)methanone
CID 26400044
(2,4-dimethoxyphenyl)-[(3R)-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-yl]methanone
CID 25492240
(2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 25364455
(2,4-dimethoxyphenyl)-[1-(quinolin-2-ylmethyl)piperidin-3-yl]methanone
CID 45245905
(1-cyclobutylpiperidin-3-yl)-(2,4-dimethoxyphenyl)methanone
CID 45214819
[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42453819
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 97138740
(2-methoxyphenyl)-[1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 45183381
(2,4-dimethoxyphenyl)-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanone
CID 45191829
(3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
CID 25478429
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,4-dimethoxybenzamide
CID 25325208

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone (CID 25460173) is (2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone is COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(OC)c(O)c3)C2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is MVNDEAGEBQXFFE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27NO5/c1-26-17-7-8-18(21(12-17)28-3)22(25)16-5-4-10-23(14-16)13-15-6-9-20(27-2)19(24)11-15/h6-9,11-12,16,24H,4-5,10,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of (2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone?
(2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 385.46 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 25460173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).