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

C28H33N3O4 — CID 69401017

IUPAC4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid
SMILESCCN(CCN(CC)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H33N3O4/c1-3-30(20-22-10-12-23(13-11-22)28(33)34)18-19-31(4-2)21-27(32)29-24-14-16-26(17-15-24)35-25-8-6-5-7-9-25/h5-17H,3-4,18-21H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyYVQWUPUYEHDJCP-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.96
Rot. Bonds13

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

4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid (PubChem CID 69401017) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid
PubChem CID69401017
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid
SMILESCCN(CCN(CC)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H33N3O4/c1-3-30(20-22-10-12-23(13-11-22)28(33)34)18-19-31(4-2)21-27(32)29-24-14-16-26(17-15-24)35-25-8-6-5-7-9-25/h5-17H,3-4,18-21H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyYVQWUPUYEHDJCP-UHFFFAOYSA-N
XLogP4.96
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 ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid
CID 69418921
N-[4-(diethylaminomethyl)phenyl]-2-phenoxyacetamide
CID 959344
2-[ethyl(2-hydroxyethyl)amino]-N-(3-phenoxyphenyl)acetamide
CID 110881180
2-[2-aminoethyl(benzyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 113442235
2-[benzyl(ethyl)amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 108998932
2-[methyl(3,3,3-trifluoropropyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 166194514
methyl 2-[benzyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60565339
4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
CID 44567704
2-(dibenzylamino)-N-(4-methylphenyl)acetamide
CID 18870817
4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69402446
4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid
CID 44567833
3-[[2-(4-ethoxyanilino)-2-oxoethyl]-ethylamino]propanoic acid
CID 61011178

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid (CID 69401017) is 4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid is CCN(CCN(CC)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid?
The InChIKey is YVQWUPUYEHDJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-3-30(20-22-10-12-23(13-11-22)28(33)34)18-19-31(4-2)21-27(32)29-24-14-16-26(17-15-24)35-25-8-6-5-7-9-25/h5-17H,3-4,18-21H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid?
4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid has a molecular weight of 475.59 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 69401017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).