2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide

C64H99N5O6 — CID 177425012

IUPAC2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide
SMILESCCCCCCCCCCCCNC(=O)COc1ccc(-c2nc(-c3ccc(OCC(=O)NCCCCCCCCCCCC)cc3)n(C)c2-c2ccc(OCC(=O)NCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C64H99N5O6/c1-5-8-11-14-17-20-23-26-29-32-47-65-59(70)50-73-56-41-35-53(36-42-56)62-63(54-37-43-57(44-38-54)74-51-60(71)66-48-33-30-27-24-21-18-15-12-9-6-2)69(4)64(68-62)55-39-45-58(46-40-55)75-52-61(72)67-49-34-31-28-25-22-19-16-13-10-7-3/h35-46H,5-34,47-52H2,1-4H3,(H,65,70)(H,66,71)(H,67,72)
InChIKeyZCXMSWBFGLGENC-UHFFFAOYSA-N
MW1034.52 g/mol
LogP15.67
Rot. Bonds45

About 2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide

2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide (PubChem CID 177425012) has the molecular formula C64H99N5O6 and a molecular weight of 1034.52 g/mol. Its IUPAC name is 2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide.

Molecular Properties

Compound Name2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide
PubChem CID177425012
Molecular FormulaC64H99N5O6
Molecular Weight1034.52 g/mol
Exact Mass1033.76
IUPAC Name2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide
SMILESCCCCCCCCCCCCNC(=O)COc1ccc(-c2nc(-c3ccc(OCC(=O)NCCCCCCCCCCCC)cc3)n(C)c2-c2ccc(OCC(=O)NCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C64H99N5O6/c1-5-8-11-14-17-20-23-26-29-32-47-65-59(70)50-73-56-41-35-53(36-42-56)62-63(54-37-43-57(44-38-54)74-51-60(71)66-48-33-30-27-24-21-18-15-12-9-6-2)69(4)64(68-62)55-39-45-58(46-40-55)75-52-61(72)67-49-34-31-28-25-22-19-16-13-10-7-3/h35-46H,5-34,47-52H2,1-4H3,(H,65,70)(H,66,71)(H,67,72)
InChIKeyZCXMSWBFGLGENC-UHFFFAOYSA-N
XLogP15.67
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.52
LogP ≤ 515.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-[4,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1H-imidazol-2-yl]phenyl]-4-[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1H-imidazol-5-yl]phenoxy]-N-dodecylacetamide
CID 102396045
3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 70249383
2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
CID 3468682
N-butyl-4-[2-oxo-2-(pentylamino)ethoxy]benzamide
CID 4846679
N-butyl-2-(4-propoxyphenoxy)acetamide
CID 112775304
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
[2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium
CID 175685519
N-butyl-2-[4-[(1S)-1-hydroxyethyl]phenoxy]acetamide
CID 78931016
N-butyl-2-[4-(1-hydroxyethyl)phenoxy]acetamide
CID 54956588
N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide
CID 42725822
N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093175
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide?
The IUPAC name of 2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide (CID 177425012) is 2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide.
What is the SMILES notation for 2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide?
The canonical SMILES for 2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide is CCCCCCCCCCCCNC(=O)COc1ccc(-c2nc(-c3ccc(OCC(=O)NCCCCCCCCCCCC)cc3)n(C)c2-c2ccc(OCC(=O)NCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide?
The InChIKey is ZCXMSWBFGLGENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H99N5O6/c1-5-8-11-14-17-20-23-26-29-32-47-65-59(70)50-73-56-41-35-53(36-42-56)62-63(54-37-43-57(44-38-54)74-51-60(71)66-48-33-30-27-24-21-18-15-12-9-6-2)69(4)64(68-62)55-39-45-58(46-40-55)75-52-61(72)67-49-34-31-28-25-22-19-16-13-10-7-3/h35-46H,5-34,47-52H2,1-4H3,(H,65,70)(H,66,71)(H,67,72).
What are the key properties of 2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide?
2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide has a molecular weight of 1034.52 g/mol, XLogP of 15.67, 45 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1-methylimidazol-4-yl]phenoxy]-N-dodecylacetamide is sourced from PubChem (CID 177425012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).