4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline

C17H17ClN4O — CID 50749851

IUPAC4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline
SMILESCOc1cc(N2CCn3c(nc4cc(Cl)ccc43)C2)ccc1N
InChIInChI=1S/C17H17ClN4O/c1-23-16-9-12(3-4-13(16)19)21-6-7-22-15-5-2-11(18)8-14(15)20-17(22)10-21/h2-5,8-9H,6-7,10,19H2,1H3
InChIKeyKOAAESUAKJKTAP-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.30
Rot. Bonds2

About 4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline

4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline (PubChem CID 50749851) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline.

Molecular Properties

Compound Name4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline
PubChem CID50749851
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline
SMILESCOc1cc(N2CCn3c(nc4cc(Cl)ccc43)C2)ccc1N
InChIInChI=1S/C17H17ClN4O/c1-23-16-9-12(3-4-13(16)19)21-6-7-22-15-5-2-11(18)8-14(15)20-17(22)10-21/h2-5,8-9H,6-7,10,19H2,1H3
InChIKeyKOAAESUAKJKTAP-UHFFFAOYSA-N
XLogP3.30
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline?
The IUPAC name of 4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline (CID 50749851) is 4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline.
What is the SMILES notation for 4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline?
The canonical SMILES for 4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline is COc1cc(N2CCn3c(nc4cc(Cl)ccc43)C2)ccc1N.
What is the InChIKey of 4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline?
The InChIKey is KOAAESUAKJKTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-23-16-9-12(3-4-13(16)19)21-6-7-22-15-5-2-11(18)8-14(15)20-17(22)10-21/h2-5,8-9H,6-7,10,19H2,1H3.
What are the key properties of 4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline?
4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline has a molecular weight of 328.80 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methoxyaniline is sourced from PubChem (CID 50749851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).