8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline

C23H27N3O — CID 45269549

IUPAC8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline
SMILESc1ccc(CN2CCN(CCCOc3cccc4cccnc34)CC2)cc1
InChIInChI=1S/C23H27N3O/c1-2-7-20(8-3-1)19-26-16-14-25(15-17-26)13-6-18-27-22-11-4-9-21-10-5-12-24-23(21)22/h1-5,7-12H,6,13-19H2
InChIKeyPKSMOCBMTRBBOC-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.82
Rot. Bonds7

About 8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline

8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline (PubChem CID 45269549) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline.

Molecular Properties

Compound Name8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline
PubChem CID45269549
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline
SMILESc1ccc(CN2CCN(CCCOc3cccc4cccnc34)CC2)cc1
InChIInChI=1S/C23H27N3O/c1-2-7-20(8-3-1)19-26-16-14-25(15-17-26)13-6-18-27-22-11-4-9-21-10-5-12-24-23(21)22/h1-5,7-12H,6,13-19H2
InChIKeyPKSMOCBMTRBBOC-UHFFFAOYSA-N
XLogP3.82
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.82
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 8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline?
The IUPAC name of 8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline (CID 45269549) is 8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline.
What is the SMILES notation for 8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline?
The canonical SMILES for 8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline is c1ccc(CN2CCN(CCCOc3cccc4cccnc34)CC2)cc1.
What is the InChIKey of 8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline?
The InChIKey is PKSMOCBMTRBBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-2-7-20(8-3-1)19-26-16-14-25(15-17-26)13-6-18-27-22-11-4-9-21-10-5-12-24-23(21)22/h1-5,7-12H,6,13-19H2.
What are the key properties of 8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline?
8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline has a molecular weight of 361.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-benzylpiperazin-1-yl)propoxy]quinoline is sourced from PubChem (CID 45269549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).