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

C33H34N2O5 — CID 175250262

IUPAC2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid
SMILESO=C(Oc1ccccc1NC(CCc1ccc(OCCCNCc2ccccc2)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C33H34N2O5/c36-32(37)30(35-29-14-7-8-15-31(29)40-33(38)27-12-5-2-6-13-27)21-18-25-16-19-28(20-17-25)39-23-9-22-34-24-26-10-3-1-4-11-26/h1-8,10-17,19-20,30,34-35H,9,18,21-24H2,(H,36,37)
InChIKeyMPFQHXFHDURZKY-UHFFFAOYSA-N
MW538.64 g/mol
LogP5.96
Rot. Bonds15

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

2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid (PubChem CID 175250262) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid
PubChem CID175250262
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Name2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid
SMILESO=C(Oc1ccccc1NC(CCc1ccc(OCCCNCc2ccccc2)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C33H34N2O5/c36-32(37)30(35-29-14-7-8-15-31(29)40-33(38)27-12-5-2-6-13-27)21-18-25-16-19-28(20-17-25)39-23-9-22-34-24-26-10-3-1-4-11-26/h1-8,10-17,19-20,30,34-35H,9,18,21-24H2,(H,36,37)
InChIKeyMPFQHXFHDURZKY-UHFFFAOYSA-N
XLogP5.96
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.96
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-[(3-methylphenyl)methylamino]propoxy]phenyl]butanoic acid
CID 174522896
2-(2-benzoyloxyanilino)-4-[4-[3-(N-butanoylanilino)propoxy]phenyl]butanoic acid
CID 174536421
2-(2-benzoyloxyanilino)-4-[4-[3-(N-benzyl-4-methylanilino)propoxy]phenyl]butanoic acid
CID 174536406
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
methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
CID 69128324
3-(benzylamino)propyl benzoate
CID 67562495
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
2-(2-benzoyloxyanilino)-3-[4-[3-(2-methyl-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
CID 174536386
(2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid
CID 69128007

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid?
The IUPAC name of 2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid (CID 175250262) is 2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid?
The canonical SMILES for 2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid is O=C(Oc1ccccc1NC(CCc1ccc(OCCCNCc2ccccc2)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid?
The InChIKey is MPFQHXFHDURZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c36-32(37)30(35-29-14-7-8-15-31(29)40-33(38)27-12-5-2-6-13-27)21-18-25-16-19-28(20-17-25)39-23-9-22-34-24-26-10-3-1-4-11-26/h1-8,10-17,19-20,30,34-35H,9,18,21-24H2,(H,36,37).
What are the key properties of 2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid?
2-(2-benzoyloxyanilino)-4-[4-[3-(benzylamino)propoxy]phenyl]butanoic acid has a molecular weight of 538.64 g/mol, XLogP of 5.96, 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-(benzylamino)propoxy]phenyl]butanoic acid is sourced from PubChem (CID 175250262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).