methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H23N3O5 — CID 24609700

IUPACmethyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CO/N=C(\C)c2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C20H23N3O5/c1-11-18(20(26)27-5)13(3)21-19(11)17(25)10-28-23-12(2)15-6-8-16(9-7-15)22-14(4)24/h6-9,21H,10H2,1-5H3,(H,22,24)/b23-12+
InChIKeyNWFHPWBQGOVCPZ-FSJBWODESA-N
MW385.42 g/mol
LogP3.00
Rot. Bonds7

About methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 24609700) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID24609700
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namemethyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CO/N=C(\C)c2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C20H23N3O5/c1-11-18(20(26)27-5)13(3)21-19(11)17(25)10-28-23-12(2)15-6-8-16(9-7-15)22-14(4)24/h6-9,21H,10H2,1-5H3,(H,22,24)/b23-12+
InChIKeyNWFHPWBQGOVCPZ-FSJBWODESA-N
XLogP3.00
TPSA109.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-O-[2-(4-acetamidophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30115283
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17396893
2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxy-N-tert-butylacetamide
CID 24609674
methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26218062
[2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 9252971
2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634356
2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 42983050
methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30157504
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 42119846
2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxy-N-(3-methylbutyl)acetamide
CID 24609676

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 24609700) is methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CO/N=C(\C)c2ccc(NC(C)=O)cc2)c1C.
What is the InChIKey of methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NWFHPWBQGOVCPZ-FSJBWODESA-N. The full InChI is InChI=1S/C20H23N3O5/c1-11-18(20(26)27-5)13(3)21-19(11)17(25)10-28-23-12(2)15-6-8-16(9-7-15)22-14(4)24/h6-9,21H,10H2,1-5H3,(H,22,24)/b23-12+.
What are the key properties of methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 24609700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).