tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate

C21H29ClN4O3 — CID 21101944

IUPACtert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate
SMILESCOCCNc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C21H29ClN4O3/c1-21(2,3)29-20(27)26-10-8-25(9-11-26)18-14-19(23-7-12-28-4)24-17-13-15(22)5-6-16(17)18/h5-6,13-14H,7-12H2,1-4H3,(H,23,24)
InChIKeyLWLLJJWCWIUMBP-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.00
Rot. Bonds5

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

tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 21101944) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate
PubChem CID21101944
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Nametert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate
SMILESCOCCNc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C21H29ClN4O3/c1-21(2,3)29-20(27)26-10-8-25(9-11-26)18-14-19(23-7-12-28-4)24-17-13-15(22)5-6-16(17)18/h5-6,13-14H,7-12H2,1-4H3,(H,23,24)
InChIKeyLWLLJJWCWIUMBP-UHFFFAOYSA-N
XLogP4.00
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate (CID 21101944) is tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate is COCCNc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is LWLLJJWCWIUMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-21(2,3)29-20(27)26-10-8-25(9-11-26)18-14-19(23-7-12-28-4)24-17-13-15(22)5-6-16(17)18/h5-6,13-14H,7-12H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 420.94 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 21101944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).