propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate

C23H28N2O5 — CID 54821487

IUPACpropyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C23H28N2O5/c1-2-13-29-23(27)17-5-7-19(8-6-17)25-22(26)15-24-18-9-11-20(12-10-18)30-16-21-4-3-14-28-21/h5-12,21,24H,2-4,13-16H2,1H3,(H,25,26)
InChIKeyFVRDUUMKUWECSL-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.86
Rot. Bonds10

About propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate

propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate (PubChem CID 54821487) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate
PubChem CID54821487
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namepropyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C23H28N2O5/c1-2-13-29-23(27)17-5-7-19(8-6-17)25-22(26)15-24-18-9-11-20(12-10-18)30-16-21-4-3-14-28-21/h5-12,21,24H,2-4,13-16H2,1H3,(H,25,26)
InChIKeyFVRDUUMKUWECSL-UHFFFAOYSA-N
XLogP3.86
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]amino]benzoate
CID 54816958
N-(4-heptoxyphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821326
4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]-N-propylbenzamide
CID 54821594
N-ethyl-4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzamide
CID 54821366
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
N-(oxolan-2-ylmethyl)-4-[[2-(4-propoxyanilino)acetyl]amino]benzamide
CID 54822674
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634
2-[4-(oxolan-2-ylmethoxy)anilino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 54821595
2-(tert-butylamino)-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54813717
propyl 4-[[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54813023
4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836443
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate (CID 54821487) is propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CNc2ccc(OCC3CCCO3)cc2)cc1.
What is the InChIKey of propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate?
The InChIKey is FVRDUUMKUWECSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-2-13-29-23(27)17-5-7-19(8-6-17)25-22(26)15-24-18-9-11-20(12-10-18)30-16-21-4-3-14-28-21/h5-12,21,24H,2-4,13-16H2,1H3,(H,25,26).
What are the key properties of propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate?
propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate has a molecular weight of 412.49 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate is sourced from PubChem (CID 54821487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).