N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine

C23H39N2O5PS — CID 89128632

IUPACN-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine
SMILESCCOP(=O)(OCC)C(CC)ON=C(c1ccc(SC)cc1)C(C)(CC)N1CCOCC1
InChIInChI=1S/C23H39N2O5PS/c1-7-21(31(26,28-9-3)29-10-4)30-24-22(19-11-13-20(32-6)14-12-19)23(5,8-2)25-15-17-27-18-16-25/h11-14,21H,7-10,15-18H2,1-6H3
InChIKeyYWUISOWBOSFEKE-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.63
Rot. Bonds13

About N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine

N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine (PubChem CID 89128632) has the molecular formula C23H39N2O5PS and a molecular weight of 486.62 g/mol. Its IUPAC name is N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine.

Molecular Properties

Compound NameN-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine
PubChem CID89128632
Molecular FormulaC23H39N2O5PS
Molecular Weight486.62 g/mol
Exact Mass486.23
IUPAC NameN-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine
SMILESCCOP(=O)(OCC)C(CC)ON=C(c1ccc(SC)cc1)C(C)(CC)N1CCOCC1
InChIInChI=1S/C23H39N2O5PS/c1-7-21(31(26,28-9-3)29-10-4)30-24-22(19-11-13-20(32-6)14-12-19)23(5,8-2)25-15-17-27-18-16-25/h11-14,21H,7-10,15-18H2,1-6H3
InChIKeyYWUISOWBOSFEKE-UHFFFAOYSA-N
XLogP5.63
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one
CID 15702405
2-methyl-1-(2-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one
CID 66596867
[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate
CID 59167647
2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal
CID 18671064
(4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate
CID 58785603
2-methyl-1-(5-methylthiophen-3-yl)-2-morpholin-4-ylbutan-1-one
CID 79065462
1-(3-fluoro-5-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 79705373
2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 159791694
2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one
CID 161153433
1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 107559877
1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879444
2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 175491521

Frequently Asked Questions

What is the IUPAC name of N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine?
The IUPAC name of N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine (CID 89128632) is N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine.
What is the SMILES notation for N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine?
The canonical SMILES for N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine is CCOP(=O)(OCC)C(CC)ON=C(c1ccc(SC)cc1)C(C)(CC)N1CCOCC1.
What is the InChIKey of N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine?
The InChIKey is YWUISOWBOSFEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N2O5PS/c1-7-21(31(26,28-9-3)29-10-4)30-24-22(19-11-13-20(32-6)14-12-19)23(5,8-2)25-15-17-27-18-16-25/h11-14,21H,7-10,15-18H2,1-6H3.
What are the key properties of N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine?
N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine has a molecular weight of 486.62 g/mol, XLogP of 5.63, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-diethoxyphosphorylpropoxy)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-imine is sourced from PubChem (CID 89128632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).