3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one

C19H25BN3O2- — CID 99977527

IUPAC3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one
SMILESCCC[B-]1(CCC)N=C2C=CC=CN2C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C19H25BN3O2/c1-4-13-20(14-5-2)21-18-8-6-7-15-22(18)19(24)23(20)16-9-11-17(25-3)12-10-16/h6-12,15H,4-5,13-14H2,1-3H3/q-1
InChIKeyPARHKGZNDAVEEB-UHFFFAOYSA-N
MW338.24 g/mol
LogP4.68
Rot. Bonds6

About 3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one

3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one (PubChem CID 99977527) has the molecular formula C19H25BN3O2- and a molecular weight of 338.24 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one
PubChem CID99977527
Molecular FormulaC19H25BN3O2-
Molecular Weight338.24 g/mol
Exact Mass338.20
IUPAC Name3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one
SMILESCCC[B-]1(CCC)N=C2C=CC=CN2C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C19H25BN3O2/c1-4-13-20(14-5-2)21-18-8-6-7-15-22(18)19(24)23(20)16-9-11-17(25-3)12-10-16/h6-12,15H,4-5,13-14H2,1-3H3/q-1
InChIKeyPARHKGZNDAVEEB-UHFFFAOYSA-N
XLogP4.68
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one (CID 99977527) is 3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one is CCC[B-]1(CCC)N=C2C=CC=CN2C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one?
The InChIKey is PARHKGZNDAVEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN3O2/c1-4-13-20(14-5-2)21-18-8-6-7-15-22(18)19(24)23(20)16-9-11-17(25-3)12-10-16/h6-12,15H,4-5,13-14H2,1-3H3/q-1.
What are the key properties of 3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one?
3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one has a molecular weight of 338.24 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one is sourced from PubChem (CID 99977527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).