3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one

C21H30N2O5 — CID 25453434

IUPAC3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(OC)c(C(=O)N2CCC[C@@H](CCC(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C21H30N2O5/c1-26-17-6-7-19(27-2)18(14-17)21(25)23-9-3-4-16(15-23)5-8-20(24)22-10-12-28-13-11-22/h6-7,14,16H,3-5,8-13,15H2,1-2H3/t16-/m0/s1
InChIKeyITBWVFLFWDCEDP-INIZCTEOSA-N
MW390.48 g/mol
LogP2.19
Rot. Bonds6

About 3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one

3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 25453434) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID25453434
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(OC)c(C(=O)N2CCC[C@@H](CCC(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C21H30N2O5/c1-26-17-6-7-19(27-2)18(14-17)21(25)23-9-3-4-16(15-23)5-8-20(24)22-10-12-28-13-11-22/h6-7,14,16H,3-5,8-13,15H2,1-2H3/t16-/m0/s1
InChIKeyITBWVFLFWDCEDP-INIZCTEOSA-N
XLogP2.19
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethoxyphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62355921
[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120727504
(2,5-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422311
[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 63392981
[3-(aminomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 119464934
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
(2,4-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403188
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
CID 108546184
(3R)-N-(4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide
CID 95093847
(3-aminoazetidin-1-yl)-(2,5-dimethoxyphenyl)methanone
CID 63755995
3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 26401954

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one (CID 25453434) is 3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one is COc1ccc(OC)c(C(=O)N2CCC[C@@H](CCC(=O)N3CCOCC3)C2)c1.
What is the InChIKey of 3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is ITBWVFLFWDCEDP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-26-17-6-7-19(27-2)18(14-17)21(25)23-9-3-4-16(15-23)5-8-20(24)22-10-12-28-13-11-22/h6-7,14,16H,3-5,8-13,15H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 390.48 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 25453434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).