4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile

C20H19N3O3 — CID 99631218

IUPAC4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile
SMILESCOc1ccc(N(C)Cc2ncc(-c3ccc(C#N)cc3)o2)c(OC)c1
InChIInChI=1S/C20H19N3O3/c1-23(17-9-8-16(24-2)10-18(17)25-3)13-20-22-12-19(26-20)15-6-4-14(11-21)5-7-15/h4-10,12H,13H2,1-3H3
InChIKeyGPSIUTNUTCXKDP-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.87
Rot. Bonds6

About 4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile

4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile (PubChem CID 99631218) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile
PubChem CID99631218
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile
SMILESCOc1ccc(N(C)Cc2ncc(-c3ccc(C#N)cc3)o2)c(OC)c1
InChIInChI=1S/C20H19N3O3/c1-23(17-9-8-16(24-2)10-18(17)25-3)13-20-22-12-19(26-20)15-6-4-14(11-21)5-7-15/h4-10,12H,13H2,1-3H3
InChIKeyGPSIUTNUTCXKDP-UHFFFAOYSA-N
XLogP3.87
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile (CID 99631218) is 4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile is COc1ccc(N(C)Cc2ncc(-c3ccc(C#N)cc3)o2)c(OC)c1.
What is the InChIKey of 4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile?
The InChIKey is GPSIUTNUTCXKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-23(17-9-8-16(24-2)10-18(17)25-3)13-20-22-12-19(26-20)15-6-4-14(11-21)5-7-15/h4-10,12H,13H2,1-3H3.
What are the key properties of 4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile?
4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile has a molecular weight of 349.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-dimethoxy-N-methylanilino)methyl]-1,3-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 99631218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).