3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one

C22H22ClN3O2 — CID 141324284

IUPAC3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one
SMILESCc1ccccc1-n1ccnc(NC2(c3ccccc3OCCCl)CC2)c1=O
InChIInChI=1S/C22H22ClN3O2/c1-16-6-2-4-8-18(16)26-14-13-24-20(21(26)27)25-22(10-11-22)17-7-3-5-9-19(17)28-15-12-23/h2-9,13-14H,10-12,15H2,1H3,(H,24,25)
InChIKeyRLNOCPSSNPOXHW-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.26
Rot. Bonds7

About 3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one

3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one (PubChem CID 141324284) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one
PubChem CID141324284
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one
SMILESCc1ccccc1-n1ccnc(NC2(c3ccccc3OCCCl)CC2)c1=O
InChIInChI=1S/C22H22ClN3O2/c1-16-6-2-4-8-18(16)26-14-13-24-20(21(26)27)25-22(10-11-22)17-7-3-5-9-19(17)28-15-12-23/h2-9,13-14H,10-12,15H2,1H3,(H,24,25)
InChIKeyRLNOCPSSNPOXHW-UHFFFAOYSA-N
XLogP4.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one?
The IUPAC name of 3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one (CID 141324284) is 3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one.
What is the SMILES notation for 3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one?
The canonical SMILES for 3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one is Cc1ccccc1-n1ccnc(NC2(c3ccccc3OCCCl)CC2)c1=O.
What is the InChIKey of 3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one?
The InChIKey is RLNOCPSSNPOXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-16-6-2-4-8-18(16)26-14-13-24-20(21(26)27)25-22(10-11-22)17-7-3-5-9-19(17)28-15-12-23/h2-9,13-14H,10-12,15H2,1H3,(H,24,25).
What are the key properties of 3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one?
3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one has a molecular weight of 395.89 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one is sourced from PubChem (CID 141324284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).