[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C29H31NO3 — CID 3622744

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC1CCc2nc3ccccc3c(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)c2C1
InChIInChI=1S/C29H31NO3/c1-19-11-16-26-24(17-19)28(23-9-5-6-10-25(23)30-26)29(32)33-18-27(31)22-14-12-21(13-15-22)20-7-3-2-4-8-20/h5-6,9-10,12-15,19-20H,2-4,7-8,11,16-18H2,1H3
InChIKeyPCFPIKDPQRRFDB-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.45
Rot. Bonds5

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 3622744) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID3622744
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC1CCc2nc3ccccc3c(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)c2C1
InChIInChI=1S/C29H31NO3/c1-19-11-16-26-24(17-19)28(23-9-5-6-10-25(23)30-26)29(32)33-18-27(31)22-14-12-21(13-15-22)20-7-3-2-4-8-20/h5-6,9-10,12-15,19-20H,2-4,7-8,11,16-18H2,1H3
InChIKeyPCFPIKDPQRRFDB-UHFFFAOYSA-N
XLogP6.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Related Compounds

phenacyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2490463
phenacyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4145208
[2-(4-fluorophenyl)-2-oxoethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 19057431
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4023812
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2434648
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2102887
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599521
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7840037
[2-oxo-2-(propylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599503
(4-methoxycarbonylphenyl)methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4002903
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2696059

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 3622744) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CC1CCc2nc3ccccc3c(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)c2C1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is PCFPIKDPQRRFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-19-11-16-26-24(17-19)28(23-9-5-6-10-25(23)30-26)29(32)33-18-27(31)22-14-12-21(13-15-22)20-7-3-2-4-8-20/h5-6,9-10,12-15,19-20H,2-4,7-8,11,16-18H2,1H3.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 3622744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).