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

C27H31N3O4 — CID 44567702

IUPAC4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H31N3O4/c1-29(19-21-9-11-22(12-10-21)27(32)33)17-6-18-30(2)20-26(31)28-23-13-15-25(16-14-23)34-24-7-4-3-5-8-24/h3-5,7-16H,6,17-20H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyGBAHLBKZCVVWKG-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.57
Rot. Bonds12

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

4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid (PubChem CID 44567702) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid
PubChem CID44567702
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H31N3O4/c1-29(19-21-9-11-22(12-10-21)27(32)33)17-6-18-30(2)20-26(31)28-23-13-15-25(16-14-23)34-24-7-4-3-5-8-24/h3-5,7-16H,6,17-20H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyGBAHLBKZCVVWKG-UHFFFAOYSA-N
XLogP4.57
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid (CID 44567702) is 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid is CN(CCCN(C)Cc1ccc(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]methyl]benzoic acid?
The InChIKey is GBAHLBKZCVVWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-29(19-21-9-11-22(12-10-21)27(32)33)17-6-18-30(2)20-26(31)28-23-13-15-25(16-14-23)34-24-7-4-3-5-8-24/h3-5,7-16H,6,17-20H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid?
4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.57, 12 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]methyl]benzoic acid is sourced from PubChem (CID 44567702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).