[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate

C22H26N2O6 — CID 42974506

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H26N2O6/c1-15(30-22(26)20-18(27-2)5-4-6-19(20)28-3)21(25)23-16-7-9-17(10-8-16)24-11-13-29-14-12-24/h4-10,15H,11-14H2,1-3H3,(H,23,25)
InChIKeyVHRSXPFBHNNNCN-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.72
Rot. Bonds7

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate (PubChem CID 42974506) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
PubChem CID42974506
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H26N2O6/c1-15(30-22(26)20-18(27-2)5-4-6-19(20)28-3)21(25)23-16-7-9-17(10-8-16)24-11-13-29-14-12-24/h4-10,15H,11-14H2,1-3H3,(H,23,25)
InChIKeyVHRSXPFBHNNNCN-UHFFFAOYSA-N
XLogP2.72
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7261645
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324450
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324452
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 8913367
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7261537
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 3600249
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7753036
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7376519
methyl 3-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7989999

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate (CID 42974506) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The InChIKey is VHRSXPFBHNNNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-15(30-22(26)20-18(27-2)5-4-6-19(20)28-3)21(25)23-16-7-9-17(10-8-16)24-11-13-29-14-12-24/h4-10,15H,11-14H2,1-3H3,(H,23,25).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate has a molecular weight of 414.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 42974506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).