[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C26H28N2O5 — CID 46543568

IUPAC[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC1CCC(N(C)C(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C26H28N2O5/c1-17-7-13-20(14-8-17)27(2)23(29)16-33-26(32)19-11-9-18(10-12-19)15-28-24(30)21-5-3-4-6-22(21)25(28)31/h3-6,9-12,17,20H,7-8,13-16H2,1-2H3
InChIKeyPPBYNWJZOJVIOI-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.68
Rot. Bonds6

About [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 46543568) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID46543568
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC1CCC(N(C)C(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C26H28N2O5/c1-17-7-13-20(14-8-17)27(2)23(29)16-33-26(32)19-11-9-18(10-12-19)15-28-24(30)21-5-3-4-6-22(21)25(28)31/h3-6,9-12,17,20H,7-8,13-16H2,1-2H3
InChIKeyPPBYNWJZOJVIOI-UHFFFAOYSA-N
XLogP3.68
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543538
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188289
[2-(dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425836
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 7043290
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24518982
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 8565759
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 47485540
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738702
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 46543568) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is CC1CCC(N(C)C(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1.
What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is PPBYNWJZOJVIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-17-7-13-20(14-8-17)27(2)23(29)16-33-26(32)19-11-9-18(10-12-19)15-28-24(30)21-5-3-4-6-22(21)25(28)31/h3-6,9-12,17,20H,7-8,13-16H2,1-2H3.
What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 448.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 46543568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).