ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate

C19H19N3O5 — CID 165066116

IUPACethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESC=C1CCC(N2C(=O)C=C(Nc3cccc(C(=O)OCC)c3)C2=O)C(=O)N1
InChIInChI=1S/C19H19N3O5/c1-3-27-19(26)12-5-4-6-13(9-12)21-14-10-16(23)22(18(14)25)15-8-7-11(2)20-17(15)24/h4-6,9-10,15,21H,2-3,7-8H2,1H3,(H,20,24)
InChIKeyDRYHCYBRTORHMC-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.32
Rot. Bonds5

About ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate

ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate (PubChem CID 165066116) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate
PubChem CID165066116
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Nameethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESC=C1CCC(N2C(=O)C=C(Nc3cccc(C(=O)OCC)c3)C2=O)C(=O)N1
InChIInChI=1S/C19H19N3O5/c1-3-27-19(26)12-5-4-6-13(9-12)21-14-10-16(23)22(18(14)25)15-8-7-11(2)20-17(15)24/h4-6,9-10,15,21H,2-3,7-8H2,1H3,(H,20,24)
InChIKeyDRYHCYBRTORHMC-UHFFFAOYSA-N
XLogP1.32
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate with MolForge

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Related Compounds

1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione
CID 164985332
1-(3-chloro-4-methylphenyl)-3-[[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]urea
CID 164988244
3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-methylpropanamide
CID 146666744
ethyl 3-[(5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110462157
N-(4-chlorophenyl)-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]propanamide
CID 146627956
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate
CID 163259412
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal
CID 146666488

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate (CID 165066116) is ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate is C=C1CCC(N2C(=O)C=C(Nc3cccc(C(=O)OCC)c3)C2=O)C(=O)N1.
What is the InChIKey of ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The InChIKey is DRYHCYBRTORHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-3-27-19(26)12-5-4-6-13(9-12)21-14-10-16(23)22(18(14)25)15-8-7-11(2)20-17(15)24/h4-6,9-10,15,21H,2-3,7-8H2,1H3,(H,20,24).
What are the key properties of ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate has a molecular weight of 369.38 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]benzoate is sourced from PubChem (CID 165066116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).