2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one

C19H24N6O — CID 72894863

IUPAC2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
SMILESCN1CCCN(c2cnn(CCn3cnc4ccccc43)c(=O)c2)CC1
InChIInChI=1S/C19H24N6O/c1-22-7-4-8-23(10-9-22)16-13-19(26)25(21-14-16)12-11-24-15-20-17-5-2-3-6-18(17)24/h2-3,5-6,13-15H,4,7-12H2,1H3
InChIKeyMJJUTIMTRKZATI-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.44
Rot. Bonds4

About 2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one

2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one (PubChem CID 72894863) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
PubChem CID72894863
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
SMILESCN1CCCN(c2cnn(CCn3cnc4ccccc43)c(=O)c2)CC1
InChIInChI=1S/C19H24N6O/c1-22-7-4-8-23(10-9-22)16-13-19(26)25(21-14-16)12-11-24-15-20-17-5-2-3-6-18(17)24/h2-3,5-6,13-15H,4,7-12H2,1H3
InChIKeyMJJUTIMTRKZATI-UHFFFAOYSA-N
XLogP1.44
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The IUPAC name of 2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one (CID 72894863) is 2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one is CN1CCCN(c2cnn(CCn3cnc4ccccc43)c(=O)c2)CC1.
What is the InChIKey of 2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The InChIKey is MJJUTIMTRKZATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-22-7-4-8-23(10-9-22)16-13-19(26)25(21-14-16)12-11-24-15-20-17-5-2-3-6-18(17)24/h2-3,5-6,13-15H,4,7-12H2,1H3.
What are the key properties of 2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one has a molecular weight of 352.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one is sourced from PubChem (CID 72894863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).