ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate

C19H23N3O4 — CID 108573499

IUPACethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate
SMILESCCOC(=O)CCC(=O)NCCNC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C19H23N3O4/c1-2-26-18(24)10-9-17(23)20-11-12-21-19(25)15-5-7-16(8-6-15)22-13-3-4-14-22/h3-8,13-14H,2,9-12H2,1H3,(H,20,23)(H,21,25)
InChIKeyCPDLDIVNQFQSKV-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.67
Rot. Bonds9

About ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate

ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate (PubChem CID 108573499) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate
PubChem CID108573499
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Nameethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate
SMILESCCOC(=O)CCC(=O)NCCNC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C19H23N3O4/c1-2-26-18(24)10-9-17(23)20-11-12-21-19(25)15-5-7-16(8-6-15)22-13-3-4-14-22/h3-8,13-14H,2,9-12H2,1H3,(H,20,23)(H,21,25)
InChIKeyCPDLDIVNQFQSKV-UHFFFAOYSA-N
XLogP1.67
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-4-pyrrol-1-ylbenzamide
CID 24536436
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide
CID 108542293
ethyl 3-[3-[(4-ethylbenzoyl)amino]propanoylamino]propanoate
CID 91714717
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide
CID 108542314
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide
CID 108541231
ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate
CID 108570798
N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108542296
4-phenyl-N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]benzamide
CID 108538421
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
4-pyrrol-1-yl-N-(2-pyrrol-1-ylethyl)benzamide
CID 110742702
2-methoxy-N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]benzamide
CID 108538081
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate (CID 108573499) is ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate is CCOC(=O)CCC(=O)NCCNC(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate?
The InChIKey is CPDLDIVNQFQSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-2-26-18(24)10-9-17(23)20-11-12-21-19(25)15-5-7-16(8-6-15)22-13-3-4-14-22/h3-8,13-14H,2,9-12H2,1H3,(H,20,23)(H,21,25).
What are the key properties of ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate?
ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate has a molecular weight of 357.41 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate is sourced from PubChem (CID 108573499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).