[4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C17H19ClN2O2 — CID 22620970

IUPAC[4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCC(C)CNc1cc(Cl)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C17H19ClN2O2/c1-10(2)8-19-15-7-12(18)5-6-13(15)16(21)14-9-20-22-17(14)11-3-4-11/h5-7,9-11,19H,3-4,8H2,1-2H3
InChIKeyCLXXNSVRJASRQL-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.50
Rot. Bonds6

About [4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 22620970) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is [4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID22620970
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name[4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCC(C)CNc1cc(Cl)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C17H19ClN2O2/c1-10(2)8-19-15-7-12(18)5-6-13(15)16(21)14-9-20-22-17(14)11-3-4-11/h5-7,9-11,19H,3-4,8H2,1-2H3
InChIKeyCLXXNSVRJASRQL-UHFFFAOYSA-N
XLogP4.50
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 22620970) is [4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CC(C)CNc1cc(Cl)ccc1C(=O)c1cnoc1C1CC1.
What is the InChIKey of [4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is CLXXNSVRJASRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-10(2)8-19-15-7-12(18)5-6-13(15)16(21)14-9-20-22-17(14)11-3-4-11/h5-7,9-11,19H,3-4,8H2,1-2H3.
What are the key properties of [4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 318.80 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2-methylpropylamino)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 22620970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).