[1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate

C17H24N2O3S — CID 123380671

IUPAC[1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate
SMILESCSC(C)(C)C(=O)ON=C(C)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H24N2O3S/c1-13(18-22-16(20)17(2,3)23-4)14-5-7-15(8-6-14)19-9-11-21-12-10-19/h5-8H,9-12H2,1-4H3
InChIKeyABZDHMLLGUSGCB-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.93
Rot. Bonds5

About [1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate

[1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate (PubChem CID 123380671) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate
PubChem CID123380671
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate
SMILESCSC(C)(C)C(=O)ON=C(C)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H24N2O3S/c1-13(18-22-16(20)17(2,3)23-4)14-5-7-15(8-6-14)19-9-11-21-12-10-19/h5-8H,9-12H2,1-4H3
InChIKeyABZDHMLLGUSGCB-UHFFFAOYSA-N
XLogP2.93
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate?
The IUPAC name of [1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate (CID 123380671) is [1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate.
What is the SMILES notation for [1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate?
The canonical SMILES for [1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate is CSC(C)(C)C(=O)ON=C(C)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate?
The InChIKey is ABZDHMLLGUSGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13(18-22-16(20)17(2,3)23-4)14-5-7-15(8-6-14)19-9-11-21-12-10-19/h5-8H,9-12H2,1-4H3.
What are the key properties of [1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate?
[1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate has a molecular weight of 336.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate is sourced from PubChem (CID 123380671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).