4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid

C28H33N3O4 — CID 44567643

IUPAC4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid
SMILESCN(CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H33N3O4/c1-30(20-17-22-9-11-23(12-10-22)28(33)34)18-6-19-31(2)21-27(32)29-24-13-15-26(16-14-24)35-25-7-4-3-5-8-25/h3-5,7-16H,6,17-21H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyFJWIPWDDCSSDMJ-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.61
Rot. Bonds13

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

4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid (PubChem CID 44567643) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid
PubChem CID44567643
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid
SMILESCN(CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H33N3O4/c1-30(20-17-22-9-11-23(12-10-22)28(33)34)18-6-19-31(2)21-27(32)29-24-13-15-26(16-14-24)35-25-7-4-3-5-8-25/h3-5,7-16H,6,17-21H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyFJWIPWDDCSSDMJ-UHFFFAOYSA-N
XLogP4.61
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid (CID 44567643) is 4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid is CN(CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid?
The InChIKey is FJWIPWDDCSSDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-30(20-17-22-9-11-23(12-10-22)28(33)34)18-6-19-31(2)21-27(32)29-24-13-15-26(16-14-24)35-25-7-4-3-5-8-25/h3-5,7-16H,6,17-21H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid?
4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid has a molecular weight of 475.59 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 44567643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).