4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one

C14H19N3O — CID 67372491

IUPAC4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one
SMILESCCN1CCN(c2cccc3c2CNC3=O)CC1
InChIInChI=1S/C14H19N3O/c1-2-16-6-8-17(9-7-16)13-5-3-4-11-12(13)10-15-14(11)18/h3-5H,2,6-10H2,1H3,(H,15,18)
InChIKeyIHMVOJVXZIDVEE-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.07
Rot. Bonds2

About 4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one

4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one (PubChem CID 67372491) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one
PubChem CID67372491
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one
SMILESCCN1CCN(c2cccc3c2CNC3=O)CC1
InChIInChI=1S/C14H19N3O/c1-2-16-6-8-17(9-7-16)13-5-3-4-11-12(13)10-15-14(11)18/h3-5H,2,6-10H2,1H3,(H,15,18)
InChIKeyIHMVOJVXZIDVEE-UHFFFAOYSA-N
XLogP1.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one (CID 67372491) is 4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one is CCN1CCN(c2cccc3c2CNC3=O)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is IHMVOJVXZIDVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-16-6-8-17(9-7-16)13-5-3-4-11-12(13)10-15-14(11)18/h3-5H,2,6-10H2,1H3,(H,15,18).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one?
4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 245.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 67372491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).