3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C39H52N2O8 — CID 134174442

IUPAC3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCOCCOCCOCCOCCOCCC(N)=O)cc1)c1ccccc1
InChIInChI=1S/C39H52N2O8/c1-3-36(32-10-6-4-7-11-32)39(33-12-8-5-9-13-33)34-14-16-35(17-15-34)49-23-20-41(2)38(43)19-22-45-25-27-47-29-31-48-30-28-46-26-24-44-21-18-37(40)42/h4-17H,3,18-31H2,1-2H3,(H2,40,42)/b39-36-
InChIKeyLOZGGSDJCAXRDL-HYLXNHFUSA-N
MW676.85 g/mol
LogP5.24
Rot. Bonds26

About 3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 134174442) has the molecular formula C39H52N2O8 and a molecular weight of 676.85 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID134174442
Molecular FormulaC39H52N2O8
Molecular Weight676.85 g/mol
Exact Mass676.37
IUPAC Name3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCOCCOCCOCCOCCOCCC(N)=O)cc1)c1ccccc1
InChIInChI=1S/C39H52N2O8/c1-3-36(32-10-6-4-7-11-32)39(33-12-8-5-9-13-33)34-14-16-35(17-15-34)49-23-20-41(2)38(43)19-22-45-25-27-47-29-31-48-30-28-46-26-24-44-21-18-37(40)42/h4-17H,3,18-31H2,1-2H3,(H2,40,42)/b39-36-
InChIKeyLOZGGSDJCAXRDL-HYLXNHFUSA-N
XLogP5.24
TPSA118.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
ethane;N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
CID 143870405
2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide
CID 167110073
butyl N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate
CID 143870398
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate
CID 174408704
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate
CID 67397679
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine
CID 18650177
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
N-[6-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-20-oxoicosanamide;N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methyl-6-(methylamino)hexanamide
CID 142007815
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 159792063

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of 3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 134174442) is 3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for 3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for 3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCOCCOCCOCCOCCOCCC(N)=O)cc1)c1ccccc1.
What is the InChIKey of 3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is LOZGGSDJCAXRDL-HYLXNHFUSA-N. The full InChI is InChI=1S/C39H52N2O8/c1-3-36(32-10-6-4-7-11-32)39(33-12-8-5-9-13-33)34-14-16-35(17-15-34)49-23-20-41(2)38(43)19-22-45-25-27-47-29-31-48-30-28-46-26-24-44-21-18-37(40)42/h4-17H,3,18-31H2,1-2H3,(H2,40,42)/b39-36-.
What are the key properties of 3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 676.85 g/mol, XLogP of 5.24, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 134174442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).