butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine

C26H36ClN3 — CID 145292442

IUPACbutane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine
SMILESC=C(C)N1CCN(C(=C)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1.CCCC
InChIInChI=1S/C22H26ClN3.C4H10/c1-15(2)25-10-12-26(13-11-25)16(3)17-8-9-19-21(14-17)24-20-7-5-4-6-18(20)22(19)23;1-3-4-2/h8-9,14H,1,3-7,10-13H2,2H3;3-4H2,1-2H3
InChIKeyAGABISANRAMFQF-UHFFFAOYSA-N
MW426.05 g/mol
LogP6.70
Rot. Bonds4

About butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine

butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine (PubChem CID 145292442) has the molecular formula C26H36ClN3 and a molecular weight of 426.05 g/mol. Its IUPAC name is butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine.

Molecular Properties

Compound Namebutane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine
PubChem CID145292442
Molecular FormulaC26H36ClN3
Molecular Weight426.05 g/mol
Exact Mass425.26
IUPAC Namebutane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine
SMILESC=C(C)N1CCN(C(=C)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1.CCCC
InChIInChI=1S/C22H26ClN3.C4H10/c1-15(2)25-10-12-26(13-11-25)16(3)17-8-9-19-21(14-17)24-20-7-5-4-6-18(20)22(19)23;1-3-4-2/h8-9,14H,1,3-7,10-13H2,2H3;3-4H2,1-2H3
InChIKeyAGABISANRAMFQF-UHFFFAOYSA-N
XLogP6.70
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.05
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine?
The IUPAC name of butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine (CID 145292442) is butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine.
What is the SMILES notation for butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine?
The canonical SMILES for butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine is C=C(C)N1CCN(C(=C)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1.CCCC.
What is the InChIKey of butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine?
The InChIKey is AGABISANRAMFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3.C4H10/c1-15(2)25-10-12-26(13-11-25)16(3)17-8-9-19-21(14-17)24-20-7-5-4-6-18(20)22(19)23;1-3-4-2/h8-9,14H,1,3-7,10-13H2,2H3;3-4H2,1-2H3.
What are the key properties of butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine?
butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine has a molecular weight of 426.05 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;9-chloro-6-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine is sourced from PubChem (CID 145292442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).