4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid

C26H29N3O4 — CID 44567770

IUPAC4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid
SMILESCN(CCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H29N3O4/c1-28(18-20-8-10-21(11-9-20)26(31)32)16-17-29(2)19-25(30)27-22-12-14-24(15-13-22)33-23-6-4-3-5-7-23/h3-15H,16-19H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyKLXRJMPRHQNWMF-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.18
Rot. Bonds11

About 4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid

4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid (PubChem CID 44567770) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid
PubChem CID44567770
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid
SMILESCN(CCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H29N3O4/c1-28(18-20-8-10-21(11-9-20)26(31)32)16-17-29(2)19-25(30)27-22-12-14-24(15-13-22)33-23-6-4-3-5-7-23/h3-15H,16-19H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyKLXRJMPRHQNWMF-UHFFFAOYSA-N
XLogP4.18
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid (CID 44567770) is 4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid is CN(CCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid?
The InChIKey is KLXRJMPRHQNWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-28(18-20-8-10-21(11-9-20)26(31)32)16-17-29(2)19-25(30)27-22-12-14-24(15-13-22)33-23-6-4-3-5-7-23/h3-15H,16-19H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid?
4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid has a molecular weight of 447.54 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 44567770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).