[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

C23H29NO5 — CID 24685868

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCCc2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C23H29NO5/c1-17(2)15-28-20-12-11-19(14-21(20)27-3)23(26)29-16-22(25)24-13-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,17H,7,10,13,15-16H2,1-3H3,(H,24,25)
InChIKeyMTGLOVJUGZMEBP-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.64
Rot. Bonds11

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 24685868) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID24685868
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCCc2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C23H29NO5/c1-17(2)15-28-20-12-11-19(14-21(20)27-3)23(26)29-16-22(25)24-13-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,17H,7,10,13,15-16H2,1-3H3,(H,24,25)
InChIKeyMTGLOVJUGZMEBP-UHFFFAOYSA-N
XLogP3.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 24685868) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCC(=O)NCCCc2ccccc2)ccc1OCC(C)C.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is MTGLOVJUGZMEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-17(2)15-28-20-12-11-19(14-21(20)27-3)23(26)29-16-22(25)24-13-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,17H,7,10,13,15-16H2,1-3H3,(H,24,25).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 399.49 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 24685868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).