2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline

C17H22ClN3 — CID 63611068

IUPAC2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline
SMILESCCN1CCN(Cc2cc3ccccc3nc2Cl)CC1C
InChIInChI=1S/C17H22ClN3/c1-3-21-9-8-20(11-13(21)2)12-15-10-14-6-4-5-7-16(14)19-17(15)18/h4-7,10,13H,3,8-9,11-12H2,1-2H3
InChIKeyHROCZYCSJUEDHN-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.41
Rot. Bonds3

About 2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline

2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline (PubChem CID 63611068) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline
PubChem CID63611068
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline
SMILESCCN1CCN(Cc2cc3ccccc3nc2Cl)CC1C
InChIInChI=1S/C17H22ClN3/c1-3-21-9-8-20(11-13(21)2)12-15-10-14-6-4-5-7-16(14)19-17(15)18/h4-7,10,13H,3,8-9,11-12H2,1-2H3
InChIKeyHROCZYCSJUEDHN-UHFFFAOYSA-N
XLogP3.41
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline
CID 63874080
4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane
CID 62988336
[1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961489
2-chloro-3-(piperidin-1-ylmethyl)quinoline
CID 60669623
2-chloro-3-[(4-propylpiperidin-1-yl)methyl]quinoline
CID 63479216
[1-[(2-chloroquinolin-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 62062000
1-[(2-chloroquinolin-3-yl)methyl]-N,N-dimethylpiperidin-3-amine
CID 63902353
4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one
CID 64679888
3-[(3,4-dimethylpiperazin-1-yl)methyl]quinolin-2-amine
CID 63634223
2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline
CID 8719857
2-chloro-3-[[(3R)-3-imidazol-1-ylpiperidin-1-yl]methyl]quinoline
CID 95154123
2-chloro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 9346935

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline?
The IUPAC name of 2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline (CID 63611068) is 2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline.
What is the SMILES notation for 2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline?
The canonical SMILES for 2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline is CCN1CCN(Cc2cc3ccccc3nc2Cl)CC1C.
What is the InChIKey of 2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline?
The InChIKey is HROCZYCSJUEDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-3-21-9-8-20(11-13(21)2)12-15-10-14-6-4-5-7-16(14)19-17(15)18/h4-7,10,13H,3,8-9,11-12H2,1-2H3.
What are the key properties of 2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline?
2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline has a molecular weight of 303.84 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline is sourced from PubChem (CID 63611068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).