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

C27H30BrN3O4 — CID 44567641

IUPAC2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)c(Br)c1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H30BrN3O4/c1-30(18-20-9-14-24(27(33)34)25(28)17-20)15-6-16-31(2)19-26(32)29-21-10-12-23(13-11-21)35-22-7-4-3-5-8-22/h3-5,7-14,17H,6,15-16,18-19H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyPMRBAAVZKVIYBR-UHFFFAOYSA-N
MW540.46 g/mol
LogP5.33
Rot. Bonds12

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

2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid (PubChem CID 44567641) has the molecular formula C27H30BrN3O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is 2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid
PubChem CID44567641
Molecular FormulaC27H30BrN3O4
Molecular Weight540.46 g/mol
Exact Mass539.14
IUPAC Name2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid
SMILESCN(CCCN(C)Cc1ccc(C(=O)O)c(Br)c1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H30BrN3O4/c1-30(18-20-9-14-24(27(33)34)25(28)17-20)15-6-16-31(2)19-26(32)29-21-10-12-23(13-11-21)35-22-7-4-3-5-8-22/h3-5,7-14,17H,6,15-16,18-19H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyPMRBAAVZKVIYBR-UHFFFAOYSA-N
XLogP5.33
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid?
The IUPAC name of 2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid (CID 44567641) is 2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid is CN(CCCN(C)Cc1ccc(C(=O)O)c(Br)c1)CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid?
The InChIKey is PMRBAAVZKVIYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O4/c1-30(18-20-9-14-24(27(33)34)25(28)17-20)15-6-16-31(2)19-26(32)29-21-10-12-23(13-11-21)35-22-7-4-3-5-8-22/h3-5,7-14,17H,6,15-16,18-19H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid?
2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid has a molecular weight of 540.46 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]methyl]benzoic acid is sourced from PubChem (CID 44567641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).