1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone

C23H29FN2O3 — CID 78901182

IUPAC1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN(C)C(C)c2ccccc2F)cc1OC
InChIInChI=1S/C23H29FN2O3/c1-16(18-8-5-6-9-19(18)24)25(2)15-23(27)26-13-7-10-20(26)17-11-12-21(28-3)22(14-17)29-4/h5-6,8-9,11-12,14,16,20H,7,10,13,15H2,1-4H3
InChIKeyCSIIKAKHFCMKDG-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.20
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone (PubChem CID 78901182) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone
PubChem CID78901182
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN(C)C(C)c2ccccc2F)cc1OC
InChIInChI=1S/C23H29FN2O3/c1-16(18-8-5-6-9-19(18)24)25(2)15-23(27)26-13-7-10-20(26)17-11-12-21(28-3)22(14-17)29-4/h5-6,8-9,11-12,14,16,20H,7,10,13,15H2,1-4H3
InChIKeyCSIIKAKHFCMKDG-UHFFFAOYSA-N
XLogP4.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone (CID 78901182) is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone is COc1ccc(C2CCCN2C(=O)CN(C)C(C)c2ccccc2F)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone?
The InChIKey is CSIIKAKHFCMKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-16(18-8-5-6-9-19(18)24)25(2)15-23(27)26-13-7-10-20(26)17-11-12-21(28-3)22(14-17)29-4/h5-6,8-9,11-12,14,16,20H,7,10,13,15H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone?
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone has a molecular weight of 400.49 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone is sourced from PubChem (CID 78901182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).