methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate

C20H23NO4 — CID 4883190

IUPACmethyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)CC(C)c2ccccc2)ccc1OC
InChIInChI=1S/C20H23NO4/c1-14(16-7-5-4-6-8-16)11-19(22)21-13-15-9-10-18(24-2)17(12-15)20(23)25-3/h4-10,12,14H,11,13H2,1-3H3,(H,21,22)
InChIKeyRIIYOIVMJWPFFZ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.29
Rot. Bonds7

About methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate

methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate (PubChem CID 4883190) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate
PubChem CID4883190
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)CC(C)c2ccccc2)ccc1OC
InChIInChI=1S/C20H23NO4/c1-14(16-7-5-4-6-8-16)11-19(22)21-13-15-9-10-18(24-2)17(12-15)20(23)25-3/h4-10,12,14H,11,13H2,1-3H3,(H,21,22)
InChIKeyRIIYOIVMJWPFFZ-UHFFFAOYSA-N
XLogP3.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate (CID 4883190) is methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate is COC(=O)c1cc(CNC(=O)CC(C)c2ccccc2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate?
The InChIKey is RIIYOIVMJWPFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14(16-7-5-4-6-8-16)11-19(22)21-13-15-9-10-18(24-2)17(12-15)20(23)25-3/h4-10,12,14H,11,13H2,1-3H3,(H,21,22).
What are the key properties of methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate?
methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[(3-phenylbutanoylamino)methyl]benzoate is sourced from PubChem (CID 4883190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).