[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C23H22Cl2N2O3 — CID 2436140

IUPAC[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)c(C)n1-c1ccccc1
InChIInChI=1S/C23H22Cl2N2O3/c1-15-12-20(16(2)27(15)19-6-4-3-5-7-19)23(29)30-14-22(28)26-11-10-17-8-9-18(24)13-21(17)25/h3-9,12-13H,10-11,14H2,1-2H3,(H,26,28)
InChIKeyOTGHXFRZYQNUCK-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.92
Rot. Bonds7

About [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2436140) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2436140
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)c(C)n1-c1ccccc1
InChIInChI=1S/C23H22Cl2N2O3/c1-15-12-20(16(2)27(15)19-6-4-3-5-7-19)23(29)30-14-22(28)26-11-10-17-8-9-18(24)13-21(17)25/h3-9,12-13H,10-11,14H2,1-2H3,(H,26,28)
InChIKeyOTGHXFRZYQNUCK-UHFFFAOYSA-N
XLogP4.92
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2091356
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515179
[2-oxo-2-(propylamino)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601105
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2425711
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502686
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9269421
[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4853936
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510859
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806754
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820589
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42741839

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2436140) is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)c(C)n1-c1ccccc1.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is OTGHXFRZYQNUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-15-12-20(16(2)27(15)19-6-4-3-5-7-19)23(29)30-14-22(28)26-11-10-17-8-9-18(24)13-21(17)25/h3-9,12-13H,10-11,14H2,1-2H3,(H,26,28).
What are the key properties of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 445.35 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2436140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).