[3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate

C25H28N2O3 — CID 10927599

IUPAC[3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C25H28N2O3/c1-26-25(28)30-24-11-6-8-20(18-24)19-27(2)16-7-17-29-23-14-12-22(13-15-23)21-9-4-3-5-10-21/h3-6,8-15,18H,7,16-17,19H2,1-2H3,(H,26,28)
InChIKeyRCYBYSAMEBZDEK-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.97
Rot. Bonds9

About [3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 10927599) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID10927599
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C25H28N2O3/c1-26-25(28)30-24-11-6-8-20(18-24)19-27(2)16-7-17-29-23-14-12-22(13-15-23)21-9-4-3-5-10-21/h3-6,8-15,18H,7,16-17,19H2,1-2H3,(H,26,28)
InChIKeyRCYBYSAMEBZDEK-UHFFFAOYSA-N
XLogP4.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.97
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-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate (CID 10927599) is [3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of [3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is RCYBYSAMEBZDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-26-25(28)30-24-11-6-8-20(18-24)19-27(2)16-7-17-29-23-14-12-22(13-15-23)21-9-4-3-5-10-21/h3-6,8-15,18H,7,16-17,19H2,1-2H3,(H,26,28).
What are the key properties of [3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 404.51 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-(4-phenylphenoxy)propyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 10927599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).