ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate

C23H24ClN3O2 — CID 43840467

IUPACethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Cl)cccc2c1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H24ClN3O2/c1-2-29-23(28)19-15-25-21-18(9-6-10-20(21)24)22(19)27-13-11-26(12-14-27)16-17-7-4-3-5-8-17/h3-10,15H,2,11-14,16H2,1H3
InChIKeyJNAOQYICCGBHFP-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.39
Rot. Bonds5

About ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate

ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate (PubChem CID 43840467) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate
PubChem CID43840467
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Nameethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Cl)cccc2c1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H24ClN3O2/c1-2-29-23(28)19-15-25-21-18(9-6-10-20(21)24)22(19)27-13-11-26(12-14-27)16-17-7-4-3-5-8-17/h3-10,15H,2,11-14,16H2,1H3
InChIKeyJNAOQYICCGBHFP-UHFFFAOYSA-N
XLogP4.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 8-chloro-4-(2-phenylethylamino)quinoline-3-carboxylate
CID 1181324
ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate
CID 4616474
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
8-chloro-4-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 39732450
ethyl 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-8-methoxyquinoline-3-carboxylate
CID 162649213
ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
CID 1191908
ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 8-methoxy-4-[4-(2-methylphenyl)piperazin-1-yl]quinoline-3-carboxylate
CID 162647102
1-(3-ethoxycarbonylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047501
ethyl 8-bromo-4-(4-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 163201437
ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate (CID 43840467) is ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate is CCOC(=O)c1cnc2c(Cl)cccc2c1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate?
The InChIKey is JNAOQYICCGBHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-2-29-23(28)19-15-25-21-18(9-6-10-20(21)24)22(19)27-13-11-26(12-14-27)16-17-7-4-3-5-8-17/h3-10,15H,2,11-14,16H2,1H3.
What are the key properties of ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate?
ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate has a molecular weight of 409.92 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate is sourced from PubChem (CID 43840467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).