[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C27H23N3O6 — CID 55448411

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)c1ccccc1
InChIInChI=1S/C27H23N3O6/c28-23(31)13-14-29(20-9-5-2-6-10-20)24(32)17-36-27(35)19-11-12-21-22(15-19)26(34)30(25(21)33)16-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H2,28,31)
InChIKeyQBLMZCWSTVKZFW-UHFFFAOYSA-N
MW485.50 g/mol
LogP2.55
Rot. Bonds9

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55448411) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID55448411
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)c1ccccc1
InChIInChI=1S/C27H23N3O6/c28-23(31)13-14-29(20-9-5-2-6-10-20)24(32)17-36-27(35)19-11-12-21-22(15-19)26(34)30(25(21)33)16-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H2,28,31)
InChIKeyQBLMZCWSTVKZFW-UHFFFAOYSA-N
XLogP2.55
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738681
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686977
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543538
[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198468
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 44637901
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 27310596

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 55448411) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is NC(=O)CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)c1ccccc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QBLMZCWSTVKZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c28-23(31)13-14-29(20-9-5-2-6-10-20)24(32)17-36-27(35)19-11-12-21-22(15-19)26(34)30(25(21)33)16-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H2,28,31).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 485.50 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55448411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).