1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one

C26H33N3O2 — CID 46107466

IUPAC1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCCC1c1nc2cc(-c3ccc(N(C)C)cc3)ccc2o1
InChIInChI=1S/C26H33N3O2/c1-4-5-6-7-10-25(30)29-17-8-9-23(29)26-27-22-18-20(13-16-24(22)31-26)19-11-14-21(15-12-19)28(2)3/h11-16,18,23H,4-10,17H2,1-3H3
InChIKeyUPAXGAHWRGXQID-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.19
Rot. Bonds8

About 1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one

1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one (PubChem CID 46107466) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one
PubChem CID46107466
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCCC1c1nc2cc(-c3ccc(N(C)C)cc3)ccc2o1
InChIInChI=1S/C26H33N3O2/c1-4-5-6-7-10-25(30)29-17-8-9-23(29)26-27-22-18-20(13-16-24(22)31-26)19-11-14-21(15-12-19)28(2)3/h11-16,18,23H,4-10,17H2,1-3H3
InChIKeyUPAXGAHWRGXQID-UHFFFAOYSA-N
XLogP6.19
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.19
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

1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one
CID 93015587
[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 46107445
(2-bromophenyl)-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107470
1-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 46107209
2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone
CID 93015293
3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 93015660
1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 93015220
[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
CID 93015379
1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015502
1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46107349
3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 93015604
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93015984

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one?
The IUPAC name of 1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one (CID 46107466) is 1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one?
The canonical SMILES for 1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one is CCCCCCC(=O)N1CCCC1c1nc2cc(-c3ccc(N(C)C)cc3)ccc2o1.
What is the InChIKey of 1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one?
The InChIKey is UPAXGAHWRGXQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-4-5-6-7-10-25(30)29-17-8-9-23(29)26-27-22-18-20(13-16-24(22)31-26)19-11-14-21(15-12-19)28(2)3/h11-16,18,23H,4-10,17H2,1-3H3.
What are the key properties of 1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one?
1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one has a molecular weight of 419.57 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one is sourced from PubChem (CID 46107466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).