diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate

C22H24N2O5 — CID 11610943

IUPACdiethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(C(=O)NCc2ccccc2)c1)C(=O)OCC
InChIInChI=1S/C22H24N2O5/c1-3-28-21(26)19(22(27)29-4-2)15-23-18-12-8-11-17(13-18)20(25)24-14-16-9-6-5-7-10-16/h5-13,15,23H,3-4,14H2,1-2H3,(H,24,25)
InChIKeyIRVJMCZMDUXUOM-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.04
Rot. Bonds9

About diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate

diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate (PubChem CID 11610943) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate
PubChem CID11610943
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namediethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(C(=O)NCc2ccccc2)c1)C(=O)OCC
InChIInChI=1S/C22H24N2O5/c1-3-28-21(26)19(22(27)29-4-2)15-23-18-12-8-11-17(13-18)20(25)24-14-16-9-6-5-7-10-16/h5-13,15,23H,3-4,14H2,1-2H3,(H,24,25)
InChIKeyIRVJMCZMDUXUOM-UHFFFAOYSA-N
XLogP3.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
N-[3-(benzylcarbamoyl)phenyl]-2-ethoxybenzamide
CID 28638874
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 70109243
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
N-benzyl-3-[[2-oxo-2-[4-(propanoylamino)anilino]ethyl]amino]benzamide
CID 54844304
N-[3-(benzylcarbamoyl)phenyl]-2-propoxybenzamide
CID 28638895
diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen
CID 161434881
methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate
CID 28638820

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate (CID 11610943) is diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate is CCOC(=O)C(=CNc1cccc(C(=O)NCc2ccccc2)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate?
The InChIKey is IRVJMCZMDUXUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-28-21(26)19(22(27)29-4-2)15-23-18-12-8-11-17(13-18)20(25)24-14-16-9-6-5-7-10-16/h5-13,15,23H,3-4,14H2,1-2H3,(H,24,25).
What are the key properties of diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate?
diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate has a molecular weight of 396.44 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate is sourced from PubChem (CID 11610943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).