ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate

C20H25NO4 — CID 15578620

IUPACethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNCC(O)COc2ccccc2C)cc1
InChIInChI=1S/C20H25NO4/c1-3-24-20(23)17-10-8-16(9-11-17)12-21-13-18(22)14-25-19-7-5-4-6-15(19)2/h4-11,18,21-22H,3,12-14H2,1-2H3
InChIKeyZBAOBDVQESGSSM-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.70
Rot. Bonds9

About ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate

ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate (PubChem CID 15578620) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate
PubChem CID15578620
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nameethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNCC(O)COc2ccccc2C)cc1
InChIInChI=1S/C20H25NO4/c1-3-24-20(23)17-10-8-16(9-11-17)12-21-13-18(22)14-25-19-7-5-4-6-15(19)2/h4-11,18,21-22H,3,12-14H2,1-2H3
InChIKeyZBAOBDVQESGSSM-UHFFFAOYSA-N
XLogP2.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate (CID 15578620) is ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CNCC(O)COc2ccccc2C)cc1.
What is the InChIKey of ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate?
The InChIKey is ZBAOBDVQESGSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-24-20(23)17-10-8-16(9-11-17)12-21-13-18(22)14-25-19-7-5-4-6-15(19)2/h4-11,18,21-22H,3,12-14H2,1-2H3.
What are the key properties of ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate?
ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate has a molecular weight of 343.42 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]benzoate is sourced from PubChem (CID 15578620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).