ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate

C20H25N3O5 — CID 168559108

IUPACethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)CC1
InChIInChI=1S/C20H25N3O5/c1-2-28-20(27)14-7-9-22(10-8-14)16-5-3-15(4-6-16)21-17-13-18(25)23(11-12-24)19(17)26/h3-6,13-14,21,24H,2,7-12H2,1H3
InChIKeyZKBMLSKUIJAFBJ-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.12
Rot. Bonds7

About ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate (PubChem CID 168559108) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate
PubChem CID168559108
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Nameethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)CC1
InChIInChI=1S/C20H25N3O5/c1-2-28-20(27)14-7-9-22(10-8-14)16-5-3-15(4-6-16)21-17-13-18(25)23(11-12-24)19(17)26/h3-6,13-14,21,24H,2,7-12H2,1H3
InChIKeyZKBMLSKUIJAFBJ-UHFFFAOYSA-N
XLogP1.12
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559183
3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560492
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168557524
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369
1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 168556698
methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 168556542

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate (CID 168559108) is ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate?
The InChIKey is ZKBMLSKUIJAFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-2-28-20(27)14-7-9-22(10-8-14)16-5-3-15(4-6-16)21-17-13-18(25)23(11-12-24)19(17)26/h3-6,13-14,21,24H,2,7-12H2,1H3.
What are the key properties of ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate?
ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 168559108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).