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

C18H22N2O5 — CID 51097629

IUPACmethyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NC(C)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H22N2O5/c1-13(17(22)20-9-11-25-12-10-20)19-16(21)8-5-14-3-6-15(7-4-14)18(23)24-2/h3-8,13H,9-12H2,1-2H3,(H,19,21)/b8-5+
InChIKeyLTYUSYUSJQMYDN-VMPITWQZSA-N
MW346.38 g/mol
LogP0.85
Rot. Bonds5

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

methyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 51097629) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate
PubChem CID51097629
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NC(C)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H22N2O5/c1-13(17(22)20-9-11-25-12-10-20)19-16(21)8-5-14-3-6-15(7-4-14)18(23)24-2/h3-8,13H,9-12H2,1-2H3,(H,19,21)/b8-5+
InChIKeyLTYUSYUSJQMYDN-VMPITWQZSA-N
XLogP0.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

(Z)-3-(3-methoxyphenyl)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]prop-2-enamide
CID 97435389
(E)-3-(4-methoxyphenyl)-N-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18160171
(E)-3-(4-methoxyphenyl)-N-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18161234
(E)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 51166216
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
(E)-N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 51161508
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
CID 9068812
methyl 4-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 26417352
methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 78773339
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 9041528
(E)-3-(4-methoxyphenyl)-N-morpholin-4-ylprop-2-enamide
CID 6271180
3-(4-methoxyphenyl)-N-morpholin-4-ylprop-2-enamide
CID 5104066

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate (CID 51097629) is methyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)NC(C)C(=O)N2CCOCC2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is LTYUSYUSJQMYDN-VMPITWQZSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-13(17(22)20-9-11-25-12-10-20)19-16(21)8-5-14-3-6-15(7-4-14)18(23)24-2/h3-8,13H,9-12H2,1-2H3,(H,19,21)/b8-5+.
What are the key properties of methyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 346.38 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 51097629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).