5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid

C25H29N3O5 — CID 44567642

IUPAC5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)o1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H29N3O5/c1-27(17-22-13-14-23(33-22)25(30)31)15-6-16-28(2)18-24(29)26-19-9-11-21(12-10-19)32-20-7-4-3-5-8-20/h3-5,7-14H,6,15-18H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyAIESKIBQLICDPM-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.16
Rot. Bonds12

About 5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid

5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 44567642) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid
PubChem CID44567642
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)o1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H29N3O5/c1-27(17-22-13-14-23(33-22)25(30)31)15-6-16-28(2)18-24(29)26-19-9-11-21(12-10-19)32-20-7-4-3-5-8-20/h3-5,7-14H,6,15-18H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyAIESKIBQLICDPM-UHFFFAOYSA-N
XLogP4.16
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid (CID 44567642) is 5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid is CN(CCCN(C)Cc1ccc(C(=O)O)o1)CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is AIESKIBQLICDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-27(17-22-13-14-23(33-22)25(30)31)15-6-16-28(2)18-24(29)26-19-9-11-21(12-10-19)32-20-7-4-3-5-8-20/h3-5,7-14H,6,15-18H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid?
5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 44567642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).