[3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate

C26H28N2O4 — CID 11133811

IUPAC[3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C26H28N2O4/c1-27-26(30)32-24-11-6-8-20(18-24)19-28(2)16-7-17-31-23-14-12-22(13-15-23)25(29)21-9-4-3-5-10-21/h3-6,8-15,18H,7,16-17,19H2,1-2H3,(H,27,30)
InChIKeyNWPIUZHAZCZQMX-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.54
Rot. Bonds10

About [3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate

[3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate (PubChem CID 11133811) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is [3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate
PubChem CID11133811
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name[3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C26H28N2O4/c1-27-26(30)32-24-11-6-8-20(18-24)19-28(2)16-7-17-31-23-14-12-22(13-15-23)25(29)21-9-4-3-5-10-21/h3-6,8-15,18H,7,16-17,19H2,1-2H3,(H,27,30)
InChIKeyNWPIUZHAZCZQMX-UHFFFAOYSA-N
XLogP4.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.54
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 [3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate (CID 11133811) is [3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)c1.
What is the InChIKey of [3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate?
The InChIKey is NWPIUZHAZCZQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-27-26(30)32-24-11-6-8-20(18-24)19-28(2)16-7-17-31-23-14-12-22(13-15-23)25(29)21-9-4-3-5-10-21/h3-6,8-15,18H,7,16-17,19H2,1-2H3,(H,27,30).
What are the key properties of [3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate?
[3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate has a molecular weight of 432.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(4-benzoylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 11133811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).