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

C28H40ClN3 — CID 145292460

IUPACbutane;9-chloro-6-[1-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine
SMILESC=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(C(=C)C)C(CC)C1.CCCC
InChIInChI=1S/C24H30ClN3.C4H10/c1-5-19-15-27(12-13-28(19)16(2)3)17(4)18-10-11-21-23(14-18)26-22-9-7-6-8-20(22)24(21)25;1-3-4-2/h10-11,14,19H,2,4-9,12-13,15H2,1,3H3;3-4H2,1-2H3
InChIKeyPRPPTYNUFOTLKX-UHFFFAOYSA-N
MW454.10 g/mol
LogP7.47
Rot. Bonds5

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

butane;9-chloro-6-[1-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine (PubChem CID 145292460) has the molecular formula C28H40ClN3 and a molecular weight of 454.10 g/mol. Its IUPAC name is butane;9-chloro-6-[1-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine.

Molecular Properties

Compound Namebutane;9-chloro-6-[1-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine
PubChem CID145292460
Molecular FormulaC28H40ClN3
Molecular Weight454.10 g/mol
Exact Mass453.29
IUPAC Namebutane;9-chloro-6-[1-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine
SMILESC=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(C(=C)C)C(CC)C1.CCCC
InChIInChI=1S/C24H30ClN3.C4H10/c1-5-19-15-27(12-13-28(19)16(2)3)17(4)18-10-11-21-23(14-18)26-22-9-7-6-8-20(22)24(21)25;1-3-4-2/h10-11,14,19H,2,4-9,12-13,15H2,1,3H3;3-4H2,1-2H3
InChIKeyPRPPTYNUFOTLKX-UHFFFAOYSA-N
XLogP7.47
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.10
LogP ≤ 57.47
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-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine?
The IUPAC name of butane;9-chloro-6-[1-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine (CID 145292460) is butane;9-chloro-6-[1-(3-ethyl-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-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine?
The canonical SMILES for butane;9-chloro-6-[1-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine is C=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(C(=C)C)C(CC)C1.CCCC.
What is the InChIKey of butane;9-chloro-6-[1-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine?
The InChIKey is PRPPTYNUFOTLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3.C4H10/c1-5-19-15-27(12-13-28(19)16(2)3)17(4)18-10-11-21-23(14-18)26-22-9-7-6-8-20(22)24(21)25;1-3-4-2/h10-11,14,19H,2,4-9,12-13,15H2,1,3H3;3-4H2,1-2H3.
What are the key properties of butane;9-chloro-6-[1-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine?
butane;9-chloro-6-[1-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine has a molecular weight of 454.10 g/mol, XLogP of 7.47, 5 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-(3-ethyl-4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridine is sourced from PubChem (CID 145292460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).