methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate

C32H32N2O4 — CID 69128324

IUPACmethyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCNCc2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C32H32N2O4/c1-37-32(36)30(34-29-15-9-8-14-28(29)31(35)26-12-6-3-7-13-26)22-24-16-18-27(19-17-24)38-21-20-33-23-25-10-4-2-5-11-25/h2-19,30,33-34H,20-23H2,1H3
InChIKeyOFQOOQKTOVVREW-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.28
Rot. Bonds13

About methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate (PubChem CID 69128324) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
PubChem CID69128324
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Namemethyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCNCc2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C32H32N2O4/c1-37-32(36)30(34-29-15-9-8-14-28(29)31(35)26-12-6-3-7-13-26)22-24-16-18-27(19-17-24)38-21-20-33-23-25-10-4-2-5-11-25/h2-19,30,33-34H,20-23H2,1H3
InChIKeyOFQOOQKTOVVREW-UHFFFAOYSA-N
XLogP5.28
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate
CID 69125831
methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate
CID 69126924
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
CID 69127076
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate
CID 69127471
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69127541
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate
CID 69126611
methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate
CID 69128695
methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate
CID 69125663
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate
CID 69125692
methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate
CID 91578544
methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate
CID 69127706
methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate
CID 69128332

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate?
The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate (CID 69128324) is methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCNCc2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate?
The InChIKey is OFQOOQKTOVVREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-37-32(36)30(34-29-15-9-8-14-28(29)31(35)26-12-6-3-7-13-26)22-24-16-18-27(19-17-24)38-21-20-33-23-25-10-4-2-5-11-25/h2-19,30,33-34H,20-23H2,1H3.
What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate?
methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate has a molecular weight of 508.62 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate is sourced from PubChem (CID 69128324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).