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

C24H29FN2O3 — CID 155524478

IUPAC3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCOc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIInChI=1S/C24H29FN2O3/c1-29-23-10-9-18(16-21(23)25)6-5-15-30-24(28)27(20-7-3-2-4-8-20)22-17-26-13-11-19(22)12-14-26/h2-4,7-10,16,19,22H,5-6,11-15,17H2,1H3
InChIKeyWQEUCWAEHCWTPL-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.50
Rot. Bonds7

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

3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (PubChem CID 155524478) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
PubChem CID155524478
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCOc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIInChI=1S/C24H29FN2O3/c1-29-23-10-9-18(16-21(23)25)6-5-15-30-24(28)27(20-7-3-2-4-8-20)22-17-26-13-11-19(22)12-14-26/h2-4,7-10,16,19,22H,5-6,11-15,17H2,1H3
InChIKeyWQEUCWAEHCWTPL-UHFFFAOYSA-N
XLogP4.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.50
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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Related Compounds

3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155521639
1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate
CID 155565770
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid
CID 118513242
1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one
CID 97016217
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119377862
(3S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine
CID 51635760
1-[4-(3-fluoro-4-methoxyphenyl)butanoyl]-6-methylpiperidine-3-carboxamide
CID 71974024
3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate
CID 131744510

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (CID 155524478) is 3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is COc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The InChIKey is WQEUCWAEHCWTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-29-23-10-9-18(16-21(23)25)6-5-15-30-24(28)27(20-7-3-2-4-8-20)22-17-26-13-11-19(22)12-14-26/h2-4,7-10,16,19,22H,5-6,11-15,17H2,1H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate has a molecular weight of 412.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is sourced from PubChem (CID 155524478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).