butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate

C26H30ClFN4O2 — CID 21101940

IUPACbutyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2cc(NCCc3ccc(F)cc3)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C26H30ClFN4O2/c1-2-3-16-34-26(33)32-14-12-31(13-15-32)24-18-25(30-23-17-20(27)6-9-22(23)24)29-11-10-19-4-7-21(28)8-5-19/h4-9,17-18H,2-3,10-16H2,1H3,(H,29,30)
InChIKeyACVSMGNEYXVNTI-UHFFFAOYSA-N
MW485.00 g/mol
LogP5.74
Rot. Bonds8

About butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate

butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 21101940) has the molecular formula C26H30ClFN4O2 and a molecular weight of 485.00 g/mol. Its IUPAC name is butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate
PubChem CID21101940
Molecular FormulaC26H30ClFN4O2
Molecular Weight485.00 g/mol
Exact Mass484.20
IUPAC Namebutyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2cc(NCCc3ccc(F)cc3)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C26H30ClFN4O2/c1-2-3-16-34-26(33)32-14-12-31(13-15-32)24-18-25(30-23-17-20(27)6-9-22(23)24)29-11-10-19-4-7-21(28)8-5-19/h4-9,17-18H,2-3,10-16H2,1H3,(H,29,30)
InChIKeyACVSMGNEYXVNTI-UHFFFAOYSA-N
XLogP5.74
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.00
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate (CID 21101940) is butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2cc(NCCc3ccc(F)cc3)nc3cc(Cl)ccc23)CC1.
What is the InChIKey of butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is ACVSMGNEYXVNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O2/c1-2-3-16-34-26(33)32-14-12-31(13-15-32)24-18-25(30-23-17-20(27)6-9-22(23)24)29-11-10-19-4-7-21(28)8-5-19/h4-9,17-18H,2-3,10-16H2,1H3,(H,29,30).
What are the key properties of butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 485.00 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 21101940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).