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

C26H30N2O3 — CID 10927911

IUPAC[3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2cccc(Cc3ccccc3)c2)c1
InChIInChI=1S/C26H30N2O3/c1-27-26(29)31-25-14-7-12-23(19-25)20-28(2)15-8-16-30-24-13-6-11-22(18-24)17-21-9-4-3-5-10-21/h3-7,9-14,18-19H,8,15-17,20H2,1-2H3,(H,27,29)
InChIKeyXRABKTHZTSLCHJ-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.90
Rot. Bonds10

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

[3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate (PubChem CID 10927911) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is [3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate
PubChem CID10927911
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name[3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2cccc(Cc3ccccc3)c2)c1
InChIInChI=1S/C26H30N2O3/c1-27-26(29)31-25-14-7-12-23(19-25)20-28(2)15-8-16-30-24-13-6-11-22(18-24)17-21-9-4-3-5-10-21/h3-7,9-14,18-19H,8,15-17,20H2,1-2H3,(H,27,29)
InChIKeyXRABKTHZTSLCHJ-UHFFFAOYSA-N
XLogP4.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate (CID 10927911) is [3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCOc2cccc(Cc3ccccc3)c2)c1.
What is the InChIKey of [3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate?
The InChIKey is XRABKTHZTSLCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-27-26(29)31-25-14-7-12-23(19-25)20-28(2)15-8-16-30-24-13-6-11-22(18-24)17-21-9-4-3-5-10-21/h3-7,9-14,18-19H,8,15-17,20H2,1-2H3,(H,27,29).
What are the key properties of [3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate?
[3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate has a molecular weight of 418.54 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(3-benzylphenoxy)propyl-methylamino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 10927911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).