[3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate

C20H28N2O4 — CID 100754622

IUPAC[3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate
SMILESCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OC(C)=O)cc1C#N
InChIInChI=1S/C20H28N2O4/c1-13(2)10-20(25-6,11-14(3)4)19(24)22-18-8-7-17(26-15(5)23)9-16(18)12-21/h7-9,13-14H,10-11H2,1-6H3,(H,22,24)
InChIKeyQYZMBPAFOBUMDM-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.90
Rot. Bonds8

About [3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate

[3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate (PubChem CID 100754622) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is [3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate
PubChem CID100754622
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate
SMILESCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OC(C)=O)cc1C#N
InChIInChI=1S/C20H28N2O4/c1-13(2)10-20(25-6,11-14(3)4)19(24)22-18-8-7-17(26-15(5)23)9-16(18)12-21/h7-9,13-14H,10-11H2,1-6H3,(H,22,24)
InChIKeyQYZMBPAFOBUMDM-UHFFFAOYSA-N
XLogP3.90
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-4-methyl-2-(2-methylpropyl)pentanamide
CID 100754614
[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100764800
(2R)-N-(2-cyano-4-ethoxyphenyl)-2-methoxy-2,4-dimethylpentanamide
CID 100753360
[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100765356
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-2-methoxy-2-methylpropanamide
CID 100752326
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-methoxy-2-methylpropanamide
CID 100752319
[3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate
CID 100763613
(2S)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylbutanamide
CID 100752858
[3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate
CID 133205500
(2S)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-ethoxy-2,4-dimethylpentanamide
CID 100759844
(2S)-N-(2-cyano-4-propoxyphenyl)-2,4-dimethyl-2-propoxypentanamide
CID 100764757
N-(4-butan-2-yloxy-2-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 133230037

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate?
The IUPAC name of [3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate (CID 100754622) is [3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate.
What is the SMILES notation for [3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate?
The canonical SMILES for [3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate is COC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OC(C)=O)cc1C#N.
What is the InChIKey of [3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate?
The InChIKey is QYZMBPAFOBUMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(2)10-20(25-6,11-14(3)4)19(24)22-18-8-7-17(26-15(5)23)9-16(18)12-21/h7-9,13-14H,10-11H2,1-6H3,(H,22,24).
What are the key properties of [3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate?
[3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate has a molecular weight of 360.45 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]phenyl] acetate is sourced from PubChem (CID 100754622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).