2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one

C19H17Cl2N3O2 — CID 162662384

IUPAC2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one
SMILESO=C1c2nc3ccccc3n2CCN1CCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O2/c20-14-7-6-13(12-15(14)21)26-11-3-8-23-9-10-24-17-5-2-1-4-16(17)22-18(24)19(23)25/h1-2,4-7,12H,3,8-11H2
InChIKeyGHKGQIMERUNRSZ-UHFFFAOYSA-N
MW390.27 g/mol
LogP4.27
Rot. Bonds5

About 2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one

2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one (PubChem CID 162662384) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one
PubChem CID162662384
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one
SMILESO=C1c2nc3ccccc3n2CCN1CCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O2/c20-14-7-6-13(12-15(14)21)26-11-3-8-23-9-10-24-17-5-2-1-4-16(17)22-18(24)19(23)25/h1-2,4-7,12H,3,8-11H2
InChIKeyGHKGQIMERUNRSZ-UHFFFAOYSA-N
XLogP4.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one?
The IUPAC name of 2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one (CID 162662384) is 2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one is O=C1c2nc3ccccc3n2CCN1CCCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one?
The InChIKey is GHKGQIMERUNRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c20-14-7-6-13(12-15(14)21)26-11-3-8-23-9-10-24-17-5-2-1-4-16(17)22-18(24)19(23)25/h1-2,4-7,12H,3,8-11H2.
What are the key properties of 2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one?
2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one has a molecular weight of 390.27 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenoxy)propyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 162662384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).