4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline

C24H28ClN3 — CID 983696

IUPAC4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline
SMILESCC(C)(C)c1ccc(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C24H28ClN3/c1-24(2,3)19-6-4-18(5-7-19)17-27-12-14-28(15-13-27)23-10-11-26-22-16-20(25)8-9-21(22)23/h4-11,16H,12-15,17H2,1-3H3
InChIKeyGXZGUXKEBBOVQJ-UHFFFAOYSA-N
MW393.96 g/mol
LogP5.51
Rot. Bonds3

About 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline

4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline (PubChem CID 983696) has the molecular formula C24H28ClN3 and a molecular weight of 393.96 g/mol. Its IUPAC name is 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline.

Molecular Properties

Compound Name4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline
PubChem CID983696
Molecular FormulaC24H28ClN3
Molecular Weight393.96 g/mol
Exact Mass393.20
IUPAC Name4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline
SMILESCC(C)(C)c1ccc(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C24H28ClN3/c1-24(2,3)19-6-4-18(5-7-19)17-27-12-14-28(15-13-27)23-10-11-26-22-16-20(25)8-9-21(22)23/h4-11,16H,12-15,17H2,1-3H3
InChIKeyGXZGUXKEBBOVQJ-UHFFFAOYSA-N
XLogP5.51
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline?
The IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline (CID 983696) is 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline.
What is the SMILES notation for 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline?
The canonical SMILES for 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline is CC(C)(C)c1ccc(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline?
The InChIKey is GXZGUXKEBBOVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3/c1-24(2,3)19-6-4-18(5-7-19)17-27-12-14-28(15-13-27)23-10-11-26-22-16-20(25)8-9-21(22)23/h4-11,16H,12-15,17H2,1-3H3.
What are the key properties of 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline?
4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline has a molecular weight of 393.96 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-chloroquinoline is sourced from PubChem (CID 983696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).