ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate

C17H25N3O5 — CID 143553269

IUPACethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(CC(=O)NCCN2CCOCC2)[nH]c(C=O)c1C
InChIInChI=1S/C17H25N3O5/c1-3-25-17(23)16-12(2)14(11-21)19-13(16)10-15(22)18-4-5-20-6-8-24-9-7-20/h11,19H,3-10H2,1-2H3,(H,18,22)
InChIKeyVLXPDFIBYBPPPR-UHFFFAOYSA-N
MW351.40 g/mol
LogP0.30
Rot. Bonds8

About ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate

ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate (PubChem CID 143553269) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
PubChem CID143553269
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nameethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(CC(=O)NCCN2CCOCC2)[nH]c(C=O)c1C
InChIInChI=1S/C17H25N3O5/c1-3-25-17(23)16-12(2)14(11-21)19-13(16)10-15(22)18-4-5-20-6-8-24-9-7-20/h11,19H,3-10H2,1-2H3,(H,18,22)
InChIKeyVLXPDFIBYBPPPR-UHFFFAOYSA-N
XLogP0.30
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 21071886
ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787533
ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate
CID 53090629
ethyl 2,4-dimethyl-5-[(3R)-3-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043480
methyl 2-ethyl-4-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 35070861
ethyl 2-[2-[[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 59375995
2-(2-methylphenyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]acetamide
CID 112991530
2-(3-methoxypropylamino)-N-(2-morpholin-4-ylethyl)acetamide
CID 108994050
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 110677326
2-(4-methylsulfonylphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 3546363
diethyl 3-methyl-5-(3-morpholin-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 1182906
ethyl 5-methyl-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxylate
CID 14500734

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate (CID 143553269) is ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(CC(=O)NCCN2CCOCC2)[nH]c(C=O)c1C.
What is the InChIKey of ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is VLXPDFIBYBPPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-3-25-17(23)16-12(2)14(11-21)19-13(16)10-15(22)18-4-5-20-6-8-24-9-7-20/h11,19H,3-10H2,1-2H3,(H,18,22).
What are the key properties of ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate?
ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 143553269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).