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

C26H29N3O4 — CID 69418921

IUPAC4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid
SMILESCN(CCCN(C)c1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H29N3O4/c1-28(17-6-18-29(2)22-13-9-20(10-14-22)26(31)32)19-25(30)27-21-11-15-24(16-12-21)33-23-7-4-3-5-8-23/h3-5,7-16H,6,17-19H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyFUSZKHRFKUVPKN-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.57
Rot. Bonds11

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

4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid (PubChem CID 69418921) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid
PubChem CID69418921
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid
SMILESCN(CCCN(C)c1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H29N3O4/c1-28(17-6-18-29(2)22-13-9-20(10-14-22)26(31)32)19-25(30)27-21-11-15-24(16-12-21)33-23-7-4-3-5-8-23/h3-5,7-16H,6,17-19H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyFUSZKHRFKUVPKN-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[methyl(3,3,3-trifluoropropyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 166194514
4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
CID 44567704
4-[[ethyl-[2-[ethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]ethyl]amino]methyl]benzoic acid
CID 69401017
ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate
CID 69400815
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(4-phenoxyphenyl)acetamide
CID 9049215
4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69402446
N-(4-acetylphenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 8797842
N-(4-chlorophenyl)-2-[methyl(3-phenoxypropyl)amino]acetamide
CID 9040068
4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid
CID 69400574
4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69400413
2-(N-methyl-4-phenoxyanilino)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60616616
N-methylacetamide;1-[4-[methyl(propyl)amino]phenyl]-3-(4-phenoxyphenyl)urea
CID 142931244

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid?
The IUPAC name of 4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid (CID 69418921) is 4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid.
What is the SMILES notation for 4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid?
The canonical SMILES for 4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid is CN(CCCN(C)c1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid?
The InChIKey is FUSZKHRFKUVPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-28(17-6-18-29(2)22-13-9-20(10-14-22)26(31)32)19-25(30)27-21-11-15-24(16-12-21)33-23-7-4-3-5-8-23/h3-5,7-16H,6,17-19H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid?
4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid has a molecular weight of 447.54 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid is sourced from PubChem (CID 69418921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).