methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate

C20H25N3O6 — CID 21236218

IUPACmethyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC=C(C(=O)N2CCOCC2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H25N3O6/c1-27-20(26)15-2-4-16(5-3-15)21-14-17(18(24)22-6-10-28-11-7-22)19(25)23-8-12-29-13-9-23/h2-5,14,21H,6-13H2,1H3
InChIKeyNXZVHGFKRNUSOA-UHFFFAOYSA-N
MW403.44 g/mol
LogP0.49
Rot. Bonds5

About methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate

methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 21236218) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
PubChem CID21236218
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Namemethyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC=C(C(=O)N2CCOCC2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H25N3O6/c1-27-20(26)15-2-4-16(5-3-15)21-14-17(18(24)22-6-10-28-11-7-22)19(25)23-8-12-29-13-9-23/h2-5,14,21H,6-13H2,1H3
InChIKeyNXZVHGFKRNUSOA-UHFFFAOYSA-N
XLogP0.49
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
methyl 4-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 26417352
methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate
CID 6421421
methyl 4-[(3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
CID 108943555
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
CID 6293172
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
methyl 4-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]benzoate
CID 109228503
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
CID 108854944
ethyl 4-[(2-morpholin-4-yl-2-oxoacetyl)amino]benzoate
CID 2250451
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108830796

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate (CID 21236218) is methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1ccc(NC=C(C(=O)N2CCOCC2)C(=O)N2CCOCC2)cc1.
What is the InChIKey of methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is NXZVHGFKRNUSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-27-20(26)15-2-4-16(5-3-15)21-14-17(18(24)22-6-10-28-11-7-22)19(25)23-8-12-29-13-9-23/h2-5,14,21H,6-13H2,1H3.
What are the key properties of methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 403.44 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 21236218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).