N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide

C41H41ClN4O5 — CID 151389906

IUPACN-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide
SMILESCN(CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1)C(=O)CCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C41H41ClN4O5/c1-45(38(48)22-24-43-35-14-8-13-33-34(35)27-46(41(33)50)36-19-20-37(47)44-40(36)49)25-26-51-31-17-15-30(16-18-31)39(29-11-6-3-7-12-29)32(21-23-42)28-9-4-2-5-10-28/h2-18,36,43H,19-27H2,1H3,(H,44,47,49)/b39-32-
InChIKeyOUFJIYVVFWTKLA-IJGATTDUSA-N
MW705.26 g/mol
LogP6.38
Rot. Bonds14

About N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide

N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide (PubChem CID 151389906) has the molecular formula C41H41ClN4O5 and a molecular weight of 705.26 g/mol. Its IUPAC name is N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide
PubChem CID151389906
Molecular FormulaC41H41ClN4O5
Molecular Weight705.26 g/mol
Exact Mass704.28
IUPAC NameN-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide
SMILESCN(CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1)C(=O)CCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C41H41ClN4O5/c1-45(38(48)22-24-43-35-14-8-13-33-34(35)27-46(41(33)50)36-19-20-37(47)44-40(36)49)25-26-51-31-17-15-30(16-18-31)39(29-11-6-3-7-12-29)32(21-23-42)28-9-4-2-5-10-28/h2-18,36,43H,19-27H2,1H3,(H,44,47,49)/b39-32-
InChIKeyOUFJIYVVFWTKLA-IJGATTDUSA-N
XLogP6.38
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.26
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide with MolForge

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Related Compounds

N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide
CID 150940535
N'-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide
CID 162700360
3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 152679174
3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 152659593
3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151227878
N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide
CID 153351834
4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide
CID 152702716
3-[7-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150544984
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150470368
3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151191273
4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175019212

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide?
The IUPAC name of N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide (CID 151389906) is N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide.
What is the SMILES notation for N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide?
The canonical SMILES for N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide is CN(CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1)C(=O)CCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide?
The InChIKey is OUFJIYVVFWTKLA-IJGATTDUSA-N. The full InChI is InChI=1S/C41H41ClN4O5/c1-45(38(48)22-24-43-35-14-8-13-33-34(35)27-46(41(33)50)36-19-20-37(47)44-40(36)49)25-26-51-31-17-15-30(16-18-31)39(29-11-6-3-7-12-29)32(21-23-42)28-9-4-2-5-10-28/h2-18,36,43H,19-27H2,1H3,(H,44,47,49)/b39-32-.
What are the key properties of N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide?
N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide has a molecular weight of 705.26 g/mol, XLogP of 6.38, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide is sourced from PubChem (CID 151389906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).