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

C26H29N3O4 — CID 44567768

IUPAC4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid
SMILESCN(CCCNCc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H29N3O4/c1-29(17-5-16-27-18-20-8-10-21(11-9-20)26(31)32)19-25(30)28-22-12-14-24(15-13-22)33-23-6-3-2-4-7-23/h2-4,6-15,27H,5,16-19H2,1H3,(H,28,30)(H,31,32)
InChIKeySZVNDYPCCOKKBU-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.23
Rot. Bonds12

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

4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid (PubChem CID 44567768) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid
PubChem CID44567768
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid
SMILESCN(CCCNCc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H29N3O4/c1-29(17-5-16-27-18-20-8-10-21(11-9-20)26(31)32)19-25(30)28-22-12-14-24(15-13-22)33-23-6-3-2-4-7-23/h2-4,6-15,27H,5,16-19H2,1H3,(H,28,30)(H,31,32)
InChIKeySZVNDYPCCOKKBU-UHFFFAOYSA-N
XLogP4.23
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid (CID 44567768) is 4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid is CN(CCCNCc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid?
The InChIKey is SZVNDYPCCOKKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-29(17-5-16-27-18-20-8-10-21(11-9-20)26(31)32)19-25(30)28-22-12-14-24(15-13-22)33-23-6-3-2-4-7-23/h2-4,6-15,27H,5,16-19H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid?
4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid has a molecular weight of 447.54 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propylamino]methyl]benzoic acid is sourced from PubChem (CID 44567768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).