3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione

C24H34FN5O3 — CID 172591262

IUPAC3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione
SMILESC=COc1cc(N2CCC(CN3CCN(F)CC3)CC2)ccc1N(C)C1CCC(=O)NC1=O
InChIInChI=1S/C24H34FN5O3/c1-3-33-22-16-19(4-5-20(22)27(2)21-6-7-23(31)26-24(21)32)29-10-8-18(9-11-29)17-28-12-14-30(25)15-13-28/h3-5,16,18,21H,1,6-15,17H2,2H3,(H,26,31,32)
InChIKeyDODJKIAKWIFAAN-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.17
Rot. Bonds7

About 3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione

3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione (PubChem CID 172591262) has the molecular formula C24H34FN5O3 and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione
PubChem CID172591262
Molecular FormulaC24H34FN5O3
Molecular Weight459.57 g/mol
Exact Mass459.26
IUPAC Name3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione
SMILESC=COc1cc(N2CCC(CN3CCN(F)CC3)CC2)ccc1N(C)C1CCC(=O)NC1=O
InChIInChI=1S/C24H34FN5O3/c1-3-33-22-16-19(4-5-20(22)27(2)21-6-7-23(31)26-24(21)32)29-10-8-18(9-11-29)17-28-12-14-30(25)15-13-28/h3-5,16,18,21H,1,6-15,17H2,2H3,(H,26,31,32)
InChIKeyDODJKIAKWIFAAN-UHFFFAOYSA-N
XLogP2.17
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
CID 176966871
2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]piperidin-4-yl]acetaldehyde
CID 167470348
N-[2-(dimethylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 167190325
N-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 176963217
[2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate
CID 176695445
tert-butyl N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 167463692
5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156866654
tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate
CID 167190482
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide
CID 177202270
5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen
CID 156867003
tert-butyl 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
CID 170836056

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione?
The IUPAC name of 3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione (CID 172591262) is 3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione is C=COc1cc(N2CCC(CN3CCN(F)CC3)CC2)ccc1N(C)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione?
The InChIKey is DODJKIAKWIFAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O3/c1-3-33-22-16-19(4-5-20(22)27(2)21-6-7-23(31)26-24(21)32)29-10-8-18(9-11-29)17-28-12-14-30(25)15-13-28/h3-5,16,18,21H,1,6-15,17H2,2H3,(H,26,31,32).
What are the key properties of 3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione?
3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione has a molecular weight of 459.57 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione is sourced from PubChem (CID 172591262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).