3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline

C23H30FN3O — CID 167052243

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline
SMILESC=C(Nc1ccc(CCCN2CCCC2)c(-c2c(C)noc2C)c1)C1CC1F
InChIInChI=1S/C23H30FN3O/c1-15(20-14-22(20)24)25-19-9-8-18(7-6-12-27-10-4-5-11-27)21(13-19)23-16(2)26-28-17(23)3/h8-9,13,20,22,25H,1,4-7,10-12,14H2,2-3H3
InChIKeyBBKYNJFFWFKLSP-UHFFFAOYSA-N
MW383.51 g/mol
LogP5.27
Rot. Bonds8

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline (PubChem CID 167052243) has the molecular formula C23H30FN3O and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline
PubChem CID167052243
Molecular FormulaC23H30FN3O
Molecular Weight383.51 g/mol
Exact Mass383.24
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline
SMILESC=C(Nc1ccc(CCCN2CCCC2)c(-c2c(C)noc2C)c1)C1CC1F
InChIInChI=1S/C23H30FN3O/c1-15(20-14-22(20)24)25-19-9-8-18(7-6-12-27-10-4-5-11-27)21(13-19)23-16(2)26-28-17(23)3/h8-9,13,20,22,25H,1,4-7,10-12,14H2,2-3H3
InChIKeyBBKYNJFFWFKLSP-UHFFFAOYSA-N
XLogP5.27
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline (CID 167052243) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline is C=C(Nc1ccc(CCCN2CCCC2)c(-c2c(C)noc2C)c1)C1CC1F.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline?
The InChIKey is BBKYNJFFWFKLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O/c1-15(20-14-22(20)24)25-19-9-8-18(7-6-12-27-10-4-5-11-27)21(13-19)23-16(2)26-28-17(23)3/h8-9,13,20,22,25H,1,4-7,10-12,14H2,2-3H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline has a molecular weight of 383.51 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline is sourced from PubChem (CID 167052243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).