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

C18H22Cl2N2O3 — CID 89489402

IUPAC1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESCCCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C18H22Cl2N2O3/c1-2-3-9-22-11-13(16(23)18(22)25)17(24)21-8-4-5-12-6-7-14(19)15(20)10-12/h6-7,10,23H,2-5,8-9,11H2,1H3,(H,21,24)
InChIKeyHUCLTXHWXFAGPM-UHFFFAOYSA-N
MW385.29 g/mol
LogP3.50
Rot. Bonds8

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

1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 89489402) has the molecular formula C18H22Cl2N2O3 and a molecular weight of 385.29 g/mol. Its IUPAC name is 1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID89489402
Molecular FormulaC18H22Cl2N2O3
Molecular Weight385.29 g/mol
Exact Mass384.10
IUPAC Name1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESCCCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C18H22Cl2N2O3/c1-2-3-9-22-11-13(16(23)18(22)25)17(24)21-8-4-5-12-6-7-14(19)15(20)10-12/h6-7,10,23H,2-5,8-9,11H2,1H3,(H,21,24)
InChIKeyHUCLTXHWXFAGPM-UHFFFAOYSA-N
XLogP3.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-1-methyl-5-oxo-2,5-dihydro-1h-pyrrole-3-carboxylic acid [3-(3,4-dichlorophenyl)-propyl]-amide
CID 54704622
N-(4-(3,4-dichlorophenyl)butan-2-yl)-1-ethyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxamide
CID 86728184
N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489281
2-cyclopropyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489291
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 89489300
2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489304
1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489363
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489436
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxamide
CID 89489635
N-[2-(3,4-dichlorophenyl)ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 90302407
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide
CID 90314195
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90315018

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of 1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (CID 89489402) is 1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for 1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is CCCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O.
What is the InChIKey of 1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is HUCLTXHWXFAGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O3/c1-2-3-9-22-11-13(16(23)18(22)25)17(24)21-8-4-5-12-6-7-14(19)15(20)10-12/h6-7,10,23H,2-5,8-9,11H2,1H3,(H,21,24).
What are the key properties of 1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 385.29 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).