4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

C25H28N4O3 — CID 67466238

IUPAC4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCCC4)cc3)oc2c1
InChIInChI=1S/C25H28N4O3/c1-2-17-16-23(30)27-28-24(17)19-7-10-21-22(15-19)32-25(26-21)18-5-8-20(9-6-18)31-14-13-29-11-3-4-12-29/h5-10,15,17H,2-4,11-14,16H2,1H3,(H,27,30)
InChIKeyAKNRYYNNBAWWSI-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.22
Rot. Bonds7

About 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67466238) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67466238
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCCC4)cc3)oc2c1
InChIInChI=1S/C25H28N4O3/c1-2-17-16-23(30)27-28-24(17)19-7-10-21-22(15-19)32-25(26-21)18-5-8-20(9-6-18)31-14-13-29-11-3-4-12-29/h5-10,15,17H,2-4,11-14,16H2,1H3,(H,27,30)
InChIKeyAKNRYYNNBAWWSI-UHFFFAOYSA-N
XLogP4.22
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 67466238) is 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is CCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCCC4)cc3)oc2c1.
What is the InChIKey of 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is AKNRYYNNBAWWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-2-17-16-23(30)27-28-24(17)19-7-10-21-22(15-19)32-25(26-21)18-5-8-20(9-6-18)31-14-13-29-11-3-4-12-29/h5-10,15,17H,2-4,11-14,16H2,1H3,(H,27,30).
What are the key properties of 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 432.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67466238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).