[2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C25H29N3O3 — CID 23965523

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C25H29N3O3/c1-5-27(6-2)21-14-12-20(13-15-21)26-24(29)17-31-25(30)23-16-18(3)28(19(23)4)22-10-8-7-9-11-22/h7-16H,5-6,17H2,1-4H3,(H,26,29)
InChIKeyPKUCINQKKKPPMW-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.74
Rot. Bonds8

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

[2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 23965523) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID23965523
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C25H29N3O3/c1-5-27(6-2)21-14-12-20(13-15-21)26-24(29)17-31-25(30)23-16-18(3)28(19(23)4)22-10-8-7-9-11-22/h7-16H,5-6,17H2,1-4H3,(H,26,29)
InChIKeyPKUCINQKKKPPMW-UHFFFAOYSA-N
XLogP4.74
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820589
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2580836
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 40728292
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4853936
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2365840
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2091356
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820555
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820535
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4854296
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2425711
[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 23965523) is [2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is CCN(CC)c1ccc(NC(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is PKUCINQKKKPPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-5-27(6-2)21-14-12-20(13-15-21)26-24(29)17-31-25(30)23-16-18(3)28(19(23)4)22-10-8-7-9-11-22/h7-16H,5-6,17H2,1-4H3,(H,26,29).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 23965523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).