3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

C19H21FN4O2 — CID 17451013

IUPAC3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCN(Cc1ccc(N(C)C)cc1)Cn1nc(-c2ccc(F)cc2)oc1=O
InChIInChI=1S/C19H21FN4O2/c1-22(2)17-10-4-14(5-11-17)12-23(3)13-24-19(25)26-18(21-24)15-6-8-16(20)9-7-15/h4-11H,12-13H2,1-3H3
InChIKeyNBPGMFLPQPIKJN-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.80
Rot. Bonds6

About 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (PubChem CID 17451013) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
PubChem CID17451013
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCN(Cc1ccc(N(C)C)cc1)Cn1nc(-c2ccc(F)cc2)oc1=O
InChIInChI=1S/C19H21FN4O2/c1-22(2)17-10-4-14(5-11-17)12-23(3)13-24-19(25)26-18(21-24)15-6-8-16(20)9-7-15/h4-11H,12-13H2,1-3H3
InChIKeyNBPGMFLPQPIKJN-UHFFFAOYSA-N
XLogP2.80
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (CID 17451013) is 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is CN(Cc1ccc(N(C)C)cc1)Cn1nc(-c2ccc(F)cc2)oc1=O.
What is the InChIKey of 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is NBPGMFLPQPIKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-22(2)17-10-4-14(5-11-17)12-23(3)13-24-19(25)26-18(21-24)15-6-8-16(20)9-7-15/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 356.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 17451013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).