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

C83H114N4O6 — CID 142007815

IUPACN-[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
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCCCCNC(=O)CCCCCCCCCCCCCCCCCCC=O)cc1)c1ccccc1.CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCCCCNC)cc1)c1ccccc1
InChIInChI=1S/C51H74N2O4.C32H40N2O2/c1-3-48(44-30-22-19-23-31-44)51(45-32-24-20-25-33-45)46-36-38-47(39-37-46)57-43-41-53(2)50(56)35-27-21-28-40-52-49(55)34-26-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-29-42-54;1-4-30(26-14-8-5-9-15-26)32(27-16-10-6-11-17-27)28-19-21-29(22-20-28)36-25-24-34(3)31(35)18-12-7-13-23-33-2/h19-20,22-25,30-33,36-39,42H,3-18,21,26-29,34-35,40-41,43H2,1-2H3,(H,52,55);5-6,8-11,14-17,19-22,33H,4,7,12-13,18,23-25H2,1-3H3/b51-48-;32-30-
InChIKeyIZLDILIVBLAUJD-NCOMYYLNSA-N
MW1263.85 g/mol
LogP19.46
Rot. Bonds47

About 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

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 (PubChem CID 142007815) has the molecular formula C83H114N4O6 and a molecular weight of 1263.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID142007815
Molecular FormulaC83H114N4O6
Molecular Weight1263.85 g/mol
Exact Mass1262.87
IUPAC NameN-[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
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCCCCNC(=O)CCCCCCCCCCCCCCCCCCC=O)cc1)c1ccccc1.CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCCCCNC)cc1)c1ccccc1
InChIInChI=1S/C51H74N2O4.C32H40N2O2/c1-3-48(44-30-22-19-23-31-44)51(45-32-24-20-25-33-45)46-36-38-47(39-37-46)57-43-41-53(2)50(56)35-27-21-28-40-52-49(55)34-26-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-29-42-54;1-4-30(26-14-8-5-9-15-26)32(27-16-10-6-11-17-27)28-19-21-29(22-20-28)36-25-24-34(3)31(35)18-12-7-13-23-33-2/h19-20,22-25,30-33,36-39,42H,3-18,21,26-29,34-35,40-41,43H2,1-2H3,(H,52,55);5-6,8-11,14-17,19-22,33H,4,7,12-13,18,23-25H2,1-3H3/b51-48-;32-30-
InChIKeyIZLDILIVBLAUJD-NCOMYYLNSA-N
XLogP19.46
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.85
LogP ≤ 519.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
(Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen
CID 142048063
ethane;N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
CID 143870405
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
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide
CID 167110073
6-(methylamino)-N-(6-oxohexyl)hexanamide
CID 134554361
butyl N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate
CID 143870398
N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine
CID 143870390
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCCCCNC(=O)CCCCCCCCCCCCCCCCCCC=O)cc1)c1ccccc1.CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCCCCNC)cc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IZLDILIVBLAUJD-NCOMYYLNSA-N. The full InChI is InChI=1S/C51H74N2O4.C32H40N2O2/c1-3-48(44-30-22-19-23-31-44)51(45-32-24-20-25-33-45)46-36-38-47(39-37-46)57-43-41-53(2)50(56)35-27-21-28-40-52-49(55)34-26-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-29-42-54;1-4-30(26-14-8-5-9-15-26)32(27-16-10-6-11-17-27)28-19-21-29(22-20-28)36-25-24-34(3)31(35)18-12-7-13-23-33-2/h19-20,22-25,30-33,36-39,42H,3-18,21,26-29,34-35,40-41,43H2,1-2H3,(H,52,55);5-6,8-11,14-17,19-22,33H,4,7,12-13,18,23-25H2,1-3H3/b51-48-;32-30-.
What are the key properties of 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?
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 has a molecular weight of 1263.85 g/mol, XLogP of 19.46, 47 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142007815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).