2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline

C16H20ClN3 — CID 63874080

IUPAC2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline
SMILESCC1CN(Cc2cc3ccccc3nc2Cl)CC(C)N1
InChIInChI=1S/C16H20ClN3/c1-11-8-20(9-12(2)18-11)10-14-7-13-5-3-4-6-15(13)19-16(14)17/h3-7,11-12,18H,8-10H2,1-2H3
InChIKeyZMMCDVTZSCVXMD-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.07
Rot. Bonds2

About 2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline

2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline (PubChem CID 63874080) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline
PubChem CID63874080
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline
SMILESCC1CN(Cc2cc3ccccc3nc2Cl)CC(C)N1
InChIInChI=1S/C16H20ClN3/c1-11-8-20(9-12(2)18-11)10-14-7-13-5-3-4-6-15(13)19-16(14)17/h3-7,11-12,18H,8-10H2,1-2H3
InChIKeyZMMCDVTZSCVXMD-UHFFFAOYSA-N
XLogP3.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline?
The IUPAC name of 2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline (CID 63874080) is 2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline.
What is the SMILES notation for 2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline?
The canonical SMILES for 2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline is CC1CN(Cc2cc3ccccc3nc2Cl)CC(C)N1.
What is the InChIKey of 2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline?
The InChIKey is ZMMCDVTZSCVXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-11-8-20(9-12(2)18-11)10-14-7-13-5-3-4-6-15(13)19-16(14)17/h3-7,11-12,18H,8-10H2,1-2H3.
What are the key properties of 2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline?
2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline has a molecular weight of 289.81 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline is sourced from PubChem (CID 63874080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).