3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline

C21H23N3O — CID 50994942

IUPAC3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline
SMILESCN1CCN(c2cnc3cccc(OCc4ccccc4)c3c2)CC1
InChIInChI=1S/C21H23N3O/c1-23-10-12-24(13-11-23)18-14-19-20(22-15-18)8-5-9-21(19)25-16-17-6-3-2-4-7-17/h2-9,14-15H,10-13,16H2,1H3
InChIKeyTUPSQHQNBRUJTK-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.57
Rot. Bonds4

About 3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline

3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline (PubChem CID 50994942) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline
PubChem CID50994942
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline
SMILESCN1CCN(c2cnc3cccc(OCc4ccccc4)c3c2)CC1
InChIInChI=1S/C21H23N3O/c1-23-10-12-24(13-11-23)18-14-19-20(22-15-18)8-5-9-21(19)25-16-17-6-3-2-4-7-17/h2-9,14-15H,10-13,16H2,1H3
InChIKeyTUPSQHQNBRUJTK-UHFFFAOYSA-N
XLogP3.57
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline (CID 50994942) is 3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline is CN1CCN(c2cnc3cccc(OCc4ccccc4)c3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline?
The InChIKey is TUPSQHQNBRUJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-23-10-12-24(13-11-23)18-14-19-20(22-15-18)8-5-9-21(19)25-16-17-6-3-2-4-7-17/h2-9,14-15H,10-13,16H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline?
3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline has a molecular weight of 333.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline is sourced from PubChem (CID 50994942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).