[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C25H26N4O5 — CID 27563025

IUPAC[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C25H26N4O5/c1-4-11-29(15-21(30)27-20-10-6-5-9-17(20)2)22(31)16-33-25(32)23-18(3)34-24(19(23)14-26)28-12-7-8-13-28/h5-10,12-13H,4,11,15-16H2,1-3H3,(H,27,30)
InChIKeyIVXDFZVIEVDNMY-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.59
Rot. Bonds9

About [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 27563025) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID27563025
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C25H26N4O5/c1-4-11-29(15-21(30)27-20-10-6-5-9-17(20)2)22(31)16-33-25(32)23-18(3)34-24(19(23)14-26)28-12-7-8-13-28/h5-10,12-13H,4,11,15-16H2,1-3H3,(H,27,30)
InChIKeyIVXDFZVIEVDNMY-UHFFFAOYSA-N
XLogP3.59
TPSA117.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 27563025) is [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1c(C)oc(-n2cccc2)c1C#N.
What is the InChIKey of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is IVXDFZVIEVDNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-4-11-29(15-21(30)27-20-10-6-5-9-17(20)2)22(31)16-33-25(32)23-18(3)34-24(19(23)14-26)28-12-7-8-13-28/h5-10,12-13H,4,11,15-16H2,1-3H3,(H,27,30).
What are the key properties of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 27563025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).