[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate

C22H27NO5 — CID 55422801

IUPAC[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OC(C)C(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C22H27NO5/c1-16-6-8-18(9-7-16)15-23-22(25)17(2)28-21(24)5-4-14-27-20-12-10-19(26-3)11-13-20/h6-13,17H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyCDNFXFPMKOKHNJ-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.41
Rot. Bonds10

About [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate

[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 55422801) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
PubChem CID55422801
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OC(C)C(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C22H27NO5/c1-16-6-8-18(9-7-16)15-23-22(25)17(2)28-21(24)5-4-14-27-20-12-10-19(26-3)11-13-20/h6-13,17H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyCDNFXFPMKOKHNJ-UHFFFAOYSA-N
XLogP3.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.41
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

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147004
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846685
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999033
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 42892656
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696924
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 9272416
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191753
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791453
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750595
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147278
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187421

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate (CID 55422801) is [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OC(C)C(=O)NCc2ccc(C)cc2)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is CDNFXFPMKOKHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-16-6-8-18(9-7-16)15-23-22(25)17(2)28-21(24)5-4-14-27-20-12-10-19(26-3)11-13-20/h6-13,17H,4-5,14-15H2,1-3H3,(H,23,25).
What are the key properties of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate?
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 385.46 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 55422801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).