[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate

C27H35NO5 — CID 143349457

IUPAC[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
SMILESCC(=O)NC(CCc1ccc(CCCCc2ccccc2)cc1)(COC(C)=O)COC(C)=O
InChIInChI=1S/C27H35NO5/c1-21(29)28-27(19-32-22(2)30,20-33-23(3)31)18-17-26-15-13-25(14-16-26)12-8-7-11-24-9-5-4-6-10-24/h4-6,9-10,13-16H,7-8,11-12,17-20H2,1-3H3,(H,28,29)
InChIKeyNZKVTFXOJBUJRF-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.19
Rot. Bonds13

About [2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate

[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate (PubChem CID 143349457) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is [2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate.

Molecular Properties

Compound Name[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
PubChem CID143349457
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
SMILESCC(=O)NC(CCc1ccc(CCCCc2ccccc2)cc1)(COC(C)=O)COC(C)=O
InChIInChI=1S/C27H35NO5/c1-21(29)28-27(19-32-22(2)30,20-33-23(3)31)18-17-26-15-13-25(14-16-26)12-8-7-11-24-9-5-4-6-10-24/h4-6,9-10,13-16H,7-8,11-12,17-20H2,1-3H3,(H,28,29)
InChIKeyNZKVTFXOJBUJRF-UHFFFAOYSA-N
XLogP4.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
CID 160568930
[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
CID 163611538
[2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine
CID 165099621
[2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate
CID 87830965
N-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
CID 15516680
(3-acetamido-3-methyl-5-phenylpentyl) acetate
CID 10683940
N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide
CID 138964694
[2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate
CID 130372996
N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 90219305
[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate
CID 10786582
[(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate
CID 66672612
2-phenylethyl acetate
CID 7654

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate?
The IUPAC name of [2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate (CID 143349457) is [2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate.
What is the SMILES notation for [2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate?
The canonical SMILES for [2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate is CC(=O)NC(CCc1ccc(CCCCc2ccccc2)cc1)(COC(C)=O)COC(C)=O.
What is the InChIKey of [2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate?
The InChIKey is NZKVTFXOJBUJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-21(29)28-27(19-32-22(2)30,20-33-23(3)31)18-17-26-15-13-25(14-16-26)12-8-7-11-24-9-5-4-6-10-24/h4-6,9-10,13-16H,7-8,11-12,17-20H2,1-3H3,(H,28,29).
What are the key properties of [2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate?
[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate has a molecular weight of 453.58 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate is sourced from PubChem (CID 143349457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).