3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one

C21H31N3O4 — CID 75468323

IUPAC3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
SMILESCOc1cccc(C(=O)N2CCN(C3CCCN(C(C)C)C3=O)CC2)c1OC
InChIInChI=1S/C21H31N3O4/c1-15(2)24-10-6-8-17(21(24)26)22-11-13-23(14-12-22)20(25)16-7-5-9-18(27-3)19(16)28-4/h5,7,9,15,17H,6,8,10-14H2,1-4H3
InChIKeyBTZGILPGTVSIKU-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.86
Rot. Bonds5

About 3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one

3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one (PubChem CID 75468323) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
PubChem CID75468323
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
SMILESCOc1cccc(C(=O)N2CCN(C3CCCN(C(C)C)C3=O)CC2)c1OC
InChIInChI=1S/C21H31N3O4/c1-15(2)24-10-6-8-17(21(24)26)22-11-13-23(14-12-22)20(25)16-7-5-9-18(27-3)19(16)28-4/h5,7,9,15,17H,6,8,10-14H2,1-4H3
InChIKeyBTZGILPGTVSIKU-UHFFFAOYSA-N
XLogP1.86
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 97319570
(3R)-3-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 97342786
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 57442807
(3S)-3-[4-(2-methoxybenzoyl)piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one
CID 97342882
CID 163403651
CID 163403651
[4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 6468657
[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 95725717
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
(2,3-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647989
(2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone
CID 124741062
(4-cyclopentylpiperazin-1-yl)-(2-methoxyphenyl)methanone
CID 796432
N-[[(3R)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 94821251

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one?
The IUPAC name of 3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one (CID 75468323) is 3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one.
What is the SMILES notation for 3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one?
The canonical SMILES for 3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one is COc1cccc(C(=O)N2CCN(C3CCCN(C(C)C)C3=O)CC2)c1OC.
What is the InChIKey of 3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one?
The InChIKey is BTZGILPGTVSIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-15(2)24-10-6-8-17(21(24)26)22-11-13-23(14-12-22)20(25)16-7-5-9-18(27-3)19(16)28-4/h5,7,9,15,17H,6,8,10-14H2,1-4H3.
What are the key properties of 3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one?
3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one has a molecular weight of 389.50 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 75468323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).