2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C27H31NO3 — CID 3272240

IUPAC2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc(OCCOC(=O)c2c3c(nc4ccccc24)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C27H31NO3/c1-18-9-12-20(13-10-18)30-15-16-31-26(29)25-21-7-5-6-8-23(21)28-24-14-11-19(17-22(24)25)27(2,3)4/h5-10,12-13,19H,11,14-17H2,1-4H3
InChIKeyZLDBNZZLPWZXFM-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.93
Rot. Bonds5

About 2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 3272240) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID3272240
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc(OCCOC(=O)c2c3c(nc4ccccc24)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C27H31NO3/c1-18-9-12-20(13-10-18)30-15-16-31-26(29)25-21-7-5-6-8-23(21)28-24-14-11-19(17-22(24)25)27(2,3)4/h5-10,12-13,19H,11,14-17H2,1-4H3
InChIKeyZLDBNZZLPWZXFM-UHFFFAOYSA-N
XLogP5.93
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3658736
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7872571
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7840037
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839977
[2-(cyclooctylamino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3898235
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2409887
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 42948931
[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7840040
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839961
(2-morpholin-4-yl-2-oxoethyl) (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2585280
[2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23969723
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839974

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 3272240) is 2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is Cc1ccc(OCCOC(=O)c2c3c(nc4ccccc24)CCC(C(C)(C)C)C3)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is ZLDBNZZLPWZXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-18-9-12-20(13-10-18)30-15-16-31-26(29)25-21-7-5-6-8-23(21)28-24-14-11-19(17-22(24)25)27(2,3)4/h5-10,12-13,19H,11,14-17H2,1-4H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 3272240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).