methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate

C25H26N2O4 — CID 54828126

IUPACmethyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNc2cccc(OCCCc3ccccc3)c2)cc1
InChIInChI=1S/C25H26N2O4/c1-30-25(29)20-12-14-21(15-13-20)27-24(28)18-26-22-10-5-11-23(17-22)31-16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17,26H,6,9,16,18H2,1H3,(H,27,28)
InChIKeyAALSULOOBXUQOT-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.54
Rot. Bonds10

About methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate

methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate (PubChem CID 54828126) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate
PubChem CID54828126
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namemethyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNc2cccc(OCCCc3ccccc3)c2)cc1
InChIInChI=1S/C25H26N2O4/c1-30-25(29)20-12-14-21(15-13-20)27-24(28)18-26-22-10-5-11-23(17-22)31-16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17,26H,6,9,16,18H2,1H3,(H,27,28)
InChIKeyAALSULOOBXUQOT-UHFFFAOYSA-N
XLogP4.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
CID 54827369
N-[4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]butanamide
CID 54827335
2-(3-methylanilino)-N-[3-(3-phenylpropoxy)phenyl]acetamide
CID 54810854
N-(3-hexoxyphenyl)-2-[3-(3-phenylpropoxy)anilino]acetamide
CID 54827901
N-[4-[[2-[3-(2-methoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829431
methyl 4-[[2-[3-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54817060
N-(2-methoxyethyl)-3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]benzamide
CID 54836169
2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide
CID 54831793
N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829263
2-(3-hexoxyanilino)-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54823270
propyl 4-[[2-(3-phenylmethoxyanilino)acetyl]amino]benzoate
CID 54827051
2-[4-(2-methylpropoxy)anilino]-N-[3-(3-phenylpropoxy)phenyl]acetamide
CID 54820471

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate (CID 54828126) is methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNc2cccc(OCCCc3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate?
The InChIKey is AALSULOOBXUQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-30-25(29)20-12-14-21(15-13-20)27-24(28)18-26-22-10-5-11-23(17-22)31-16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17,26H,6,9,16,18H2,1H3,(H,27,28).
What are the key properties of methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate?
methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate has a molecular weight of 418.49 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate is sourced from PubChem (CID 54828126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).