methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate

C22H35NO5 — CID 155937392

IUPACmethyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate
SMILESCOC(=O)C(Nc1cc(C)c(OCCCC(C)(C)C(=O)OC)cc1C)C(C)C
InChIInChI=1S/C22H35NO5/c1-14(2)19(20(24)26-7)23-17-12-16(4)18(13-15(17)3)28-11-9-10-22(5,6)21(25)27-8/h12-14,19,23H,9-11H2,1-8H3
InChIKeyICTDTXVAZDMYQR-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.27
Rot. Bonds10

About methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate

methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate (PubChem CID 155937392) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate
PubChem CID155937392
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Namemethyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate
SMILESCOC(=O)C(Nc1cc(C)c(OCCCC(C)(C)C(=O)OC)cc1C)C(C)C
InChIInChI=1S/C22H35NO5/c1-14(2)19(20(24)26-7)23-17-12-16(4)18(13-15(17)3)28-11-9-10-22(5,6)21(25)27-8/h12-14,19,23H,9-11H2,1-8H3
InChIKeyICTDTXVAZDMYQR-UHFFFAOYSA-N
XLogP4.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate (CID 155937392) is methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate is COC(=O)C(Nc1cc(C)c(OCCCC(C)(C)C(=O)OC)cc1C)C(C)C.
What is the InChIKey of methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate?
The InChIKey is ICTDTXVAZDMYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-14(2)19(20(24)26-7)23-17-12-16(4)18(13-15(17)3)28-11-9-10-22(5,6)21(25)27-8/h12-14,19,23H,9-11H2,1-8H3.
What are the key properties of methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate?
methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate has a molecular weight of 393.52 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate is sourced from PubChem (CID 155937392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).