3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate

C24H30N2O3 — CID 155511112

IUPAC3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCOc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1
InChIInChI=1S/C24H30N2O3/c1-28-22-11-9-19(10-12-22)6-5-17-29-24(27)26(21-7-3-2-4-8-21)23-18-25-15-13-20(23)14-16-25/h2-4,7-12,20,23H,5-6,13-18H2,1H3
InChIKeyHWEGXFSUSOJEQJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.37
Rot. Bonds7

About 3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate

3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (PubChem CID 155511112) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
PubChem CID155511112
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCOc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1
InChIInChI=1S/C24H30N2O3/c1-28-22-11-9-19(10-12-22)6-5-17-29-24(27)26(21-7-3-2-4-8-21)23-18-25-15-13-20(23)14-16-25/h2-4,7-12,20,23H,5-6,13-18H2,1H3
InChIKeyHWEGXFSUSOJEQJ-UHFFFAOYSA-N
XLogP4.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
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-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The IUPAC name of 3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (CID 155511112) is 3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.
What is the SMILES notation for 3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The canonical SMILES for 3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is COc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The InChIKey is HWEGXFSUSOJEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-28-22-11-9-19(10-12-22)6-5-17-29-24(27)26(21-7-3-2-4-8-21)23-18-25-15-13-20(23)14-16-25/h2-4,7-12,20,23H,5-6,13-18H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate has a molecular weight of 394.52 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is sourced from PubChem (CID 155511112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).