methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate

C20H25N3O5 — CID 13030944

IUPACmethyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1
InChIInChI=1S/C20H25N3O5/c1-27-19(25)17-9-5-6-10-18(17)28-14-16(24)13-21-11-12-22-20(26)23-15-7-3-2-4-8-15/h2-10,16,21,24H,11-14H2,1H3,(H2,22,23,26)
InChIKeyAARBZZHMRHZBKX-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.62
Rot. Bonds10

About methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate

methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate (PubChem CID 13030944) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate
PubChem CID13030944
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Namemethyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1
InChIInChI=1S/C20H25N3O5/c1-27-19(25)17-9-5-6-10-18(17)28-14-16(24)13-21-11-12-22-20(26)23-15-7-3-2-4-8-15/h2-10,16,21,24H,11-14H2,1H3,(H2,22,23,26)
InChIKeyAARBZZHMRHZBKX-UHFFFAOYSA-N
XLogP1.62
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate?
The IUPAC name of methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate (CID 13030944) is methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate.
What is the SMILES notation for methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate?
The canonical SMILES for methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate is COC(=O)c1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1.
What is the InChIKey of methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate?
The InChIKey is AARBZZHMRHZBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-27-19(25)17-9-5-6-10-18(17)28-14-16(24)13-21-11-12-22-20(26)23-15-7-3-2-4-8-15/h2-10,16,21,24H,11-14H2,1H3,(H2,22,23,26).
What are the key properties of methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate?
methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate has a molecular weight of 387.44 g/mol, XLogP of 1.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxy-3-[2-(phenylcarbamoylamino)ethylamino]propoxy]benzoate is sourced from PubChem (CID 13030944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).