2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid

C34H36N2O5 — CID 174522896

IUPAC2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid
SMILESCc1cccc(CNCCCOc2ccc(CCC(Nc3ccccc3OC(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C34H36N2O5/c1-25-9-7-10-27(23-25)24-35-21-8-22-40-29-18-15-26(16-19-29)17-20-31(33(37)38)36-30-13-5-6-14-32(30)41-34(39)28-11-3-2-4-12-28/h2-7,9-16,18-19,23,31,35-36H,8,17,20-22,24H2,1H3,(H,37,38)
InChIKeyAIMISOUXLFJPPO-UHFFFAOYSA-N
MW552.67 g/mol
LogP6.27
Rot. Bonds15

About 2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid

2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid (PubChem CID 174522896) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid
PubChem CID174522896
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Name2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid
SMILESCc1cccc(CNCCCOc2ccc(CCC(Nc3ccccc3OC(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C34H36N2O5/c1-25-9-7-10-27(23-25)24-35-21-8-22-40-29-18-15-26(16-19-29)17-20-31(33(37)38)36-30-13-5-6-14-32(30)41-34(39)28-11-3-2-4-12-28/h2-7,9-16,18-19,23,31,35-36H,8,17,20-22,24H2,1H3,(H,37,38)
InChIKeyAIMISOUXLFJPPO-UHFFFAOYSA-N
XLogP6.27
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid
CID 175250262
2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid
CID 174536406
2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid
CID 174536421
2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoyl-2-methylanilino)propoxy]phenyl]butanoic acid
CID 174536345
2-(2-benzoyloxyanilino)-4-[4-[3-[cyclopropylmethyl(pentanoyl)amino]propoxy]phenyl]butanoic acid
CID 174536383
2-(2-benzoyloxyanilino)-3-[4-[3-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]propoxy]phenyl]propanoic acid
CID 174523043
2-(2-benzoyloxyanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
CID 174536359
N-[2-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 62936442
2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
CID 174536386
methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
CID 69128324
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
(2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-pentanoylanilino)propoxy]phenyl]propanoic acid
CID 69127618

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid?
The IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid (CID 174522896) is 2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid?
The canonical SMILES for 2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid is Cc1cccc(CNCCCOc2ccc(CCC(Nc3ccccc3OC(=O)c3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of 2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid?
The InChIKey is AIMISOUXLFJPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-25-9-7-10-27(23-25)24-35-21-8-22-40-29-18-15-26(16-19-29)17-20-31(33(37)38)36-30-13-5-6-14-32(30)41-34(39)28-11-3-2-4-12-28/h2-7,9-16,18-19,23,31,35-36H,8,17,20-22,24H2,1H3,(H,37,38).
What are the key properties of 2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid?
2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid has a molecular weight of 552.67 g/mol, XLogP of 6.27, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyloxyanilino)-4-[4-[3-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid is sourced from PubChem (CID 174522896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).