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

C24H29FN2O2 — CID 155551306

IUPAC3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIInChI=1S/C24H29FN2O2/c1-18-9-10-19(16-22(18)25)6-5-15-29-24(28)27(21-7-3-2-4-8-21)23-17-26-13-11-20(23)12-14-26/h2-4,7-10,16,20,23H,5-6,11-15,17H2,1H3
InChIKeyQCKCTTSCZBLBGX-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.80
Rot. Bonds6

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

3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (PubChem CID 155551306) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
PubChem CID155551306
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIInChI=1S/C24H29FN2O2/c1-18-9-10-19(16-22(18)25)6-5-15-29-24(28)27(21-7-3-2-4-8-21)23-17-26-13-11-20(23)12-14-26/h2-4,7-10,16,20,23H,5-6,11-15,17H2,1H3
InChIKeyQCKCTTSCZBLBGX-UHFFFAOYSA-N
XLogP4.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (CID 155551306) is 3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is Cc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The InChIKey is QCKCTTSCZBLBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-18-9-10-19(16-22(18)25)6-5-15-29-24(28)27(21-7-3-2-4-8-21)23-17-26-13-11-20(23)12-14-26/h2-4,7-10,16,20,23H,5-6,11-15,17H2,1H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate has a molecular weight of 396.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is sourced from PubChem (CID 155551306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).