N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide

C20H25Cl2N3O4 — CID 89489300

IUPACN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCN2CCOCC2)C1
InChIInChI=1S/C20H25Cl2N3O4/c21-16-4-3-14(12-17(16)22)2-1-5-23-19(27)15-13-25(20(28)18(15)26)7-6-24-8-10-29-11-9-24/h3-4,12,26H,1-2,5-11,13H2,(H,23,27)
InChIKeyGEBOFGZVLSPGBU-UHFFFAOYSA-N
MW442.34 g/mol
LogP2.03
Rot. Bonds8

About N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 89489300) has the molecular formula C20H25Cl2N3O4 and a molecular weight of 442.34 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID89489300
Molecular FormulaC20H25Cl2N3O4
Molecular Weight442.34 g/mol
Exact Mass441.12
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCN2CCOCC2)C1
InChIInChI=1S/C20H25Cl2N3O4/c21-16-4-3-14(12-17(16)22)2-1-5-23-19(27)15-13-25(20(28)18(15)26)7-6-24-8-10-29-11-9-24/h3-4,12,26H,1-2,5-11,13H2,(H,23,27)
InChIKeyGEBOFGZVLSPGBU-UHFFFAOYSA-N
XLogP2.03
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide (CID 89489300) is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide is O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCN2CCOCC2)C1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is GEBOFGZVLSPGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O4/c21-16-4-3-14(12-17(16)22)2-1-5-23-19(27)15-13-25(20(28)18(15)26)7-6-24-8-10-29-11-9-24/h3-4,12,26H,1-2,5-11,13H2,(H,23,27).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 442.34 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).