2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene

C22H27ClN4 — CID 166485598

IUPAC2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene
SMILESC=C.CNCCc1ccc(C#Cc2cnc(N3CCNCC3)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClN4.C2H4/c1-22-9-8-17-4-2-16(3-5-17)6-7-18-14-19(21)20(24-15-18)25-12-10-23-11-13-25;1-2/h2-5,14-15,22-23H,8-13H2,1H3;1-2H2
InChIKeyKAPTYAFENLYOHH-UHFFFAOYSA-N
MW382.94 g/mol
LogP3.11
Rot. Bonds4

About 2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene

2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene (PubChem CID 166485598) has the molecular formula C22H27ClN4 and a molecular weight of 382.94 g/mol. Its IUPAC name is 2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene.

Molecular Properties

Compound Name2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene
PubChem CID166485598
Molecular FormulaC22H27ClN4
Molecular Weight382.94 g/mol
Exact Mass382.19
IUPAC Name2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene
SMILESC=C.CNCCc1ccc(C#Cc2cnc(N3CCNCC3)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClN4.C2H4/c1-22-9-8-17-4-2-16(3-5-17)6-7-18-14-19(21)20(24-15-18)25-12-10-23-11-13-25;1-2/h2-5,14-15,22-23H,8-13H2,1H3;1-2H2
InChIKeyKAPTYAFENLYOHH-UHFFFAOYSA-N
XLogP3.11
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene?
The IUPAC name of 2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene (CID 166485598) is 2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene.
What is the SMILES notation for 2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene?
The canonical SMILES for 2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene is C=C.CNCCc1ccc(C#Cc2cnc(N3CCNCC3)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene?
The InChIKey is KAPTYAFENLYOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4.C2H4/c1-22-9-8-17-4-2-16(3-5-17)6-7-18-14-19(21)20(24-15-18)25-12-10-23-11-13-25;1-2/h2-5,14-15,22-23H,8-13H2,1H3;1-2H2.
What are the key properties of 2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene?
2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene has a molecular weight of 382.94 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)ethynyl]phenyl]-N-methylethanamine;ethene is sourced from PubChem (CID 166485598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).