[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C24H26N2O5 — CID 8808568

IUPAC[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCCN(Cc1ccc(C)cc1)C(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C24H26N2O5/c1-3-13-25(15-18-9-7-17(2)8-10-18)23(29)16-31-24(30)19-5-4-6-20(14-19)26-21(27)11-12-22(26)28/h4-10,14H,3,11-13,15-16H2,1-2H3
InChIKeyLBNUQIYZGUIXEA-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.24
Rot. Bonds8

About [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 8808568) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID8808568
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCCN(Cc1ccc(C)cc1)C(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C24H26N2O5/c1-3-13-25(15-18-9-7-17(2)8-10-18)23(29)16-31-24(30)19-5-4-6-20(14-19)26-21(27)11-12-22(26)28/h4-10,14H,3,11-13,15-16H2,1-2H3
InChIKeyLBNUQIYZGUIXEA-UHFFFAOYSA-N
XLogP3.24
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204757
[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289469
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307110
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678967
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985538
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808595
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204781
[2-(benzylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204712
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204437
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204699
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204672

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 8808568) is [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is CCCN(Cc1ccc(C)cc1)C(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is LBNUQIYZGUIXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-13-25(15-18-9-7-17(2)8-10-18)23(29)16-31-24(30)19-5-4-6-20(14-19)26-21(27)11-12-22(26)28/h4-10,14H,3,11-13,15-16H2,1-2H3.
What are the key properties of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 422.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8808568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).