ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate

C17H20ClN3O2 — CID 872030

IUPACethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)c3ccc(Cl)cc3n2)CC1
InChIInChI=1S/C17H20ClN3O2/c1-3-23-17(22)21-8-6-20(7-9-21)16-10-12(2)14-5-4-13(18)11-15(14)19-16/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyCRGCEENTBAVADG-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.48
Rot. Bonds2

About ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate

ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate (PubChem CID 872030) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate
PubChem CID872030
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Nameethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)c3ccc(Cl)cc3n2)CC1
InChIInChI=1S/C17H20ClN3O2/c1-3-23-17(22)21-8-6-20(7-9-21)16-10-12(2)14-5-4-13(18)11-15(14)19-16/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyCRGCEENTBAVADG-UHFFFAOYSA-N
XLogP3.48
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate (CID 872030) is ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C)c3ccc(Cl)cc3n2)CC1.
What is the InChIKey of ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate?
The InChIKey is CRGCEENTBAVADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-3-23-17(22)21-8-6-20(7-9-21)16-10-12(2)14-5-4-13(18)11-15(14)19-16/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate?
ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate has a molecular weight of 333.82 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-chloro-4-methylquinolin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 872030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).