[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C23H18N4O5 — CID 55306268

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H18N4O5/c24-10-4-12-26(13-5-11-25)20(28)15-32-23(31)16-6-3-7-17(14-16)27-21(29)18-8-1-2-9-19(18)22(27)30/h1-3,6-9,14H,4-5,12-13,15H2
InChIKeyCJSXIUZMMKVCRW-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.30
Rot. Bonds8

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 55306268) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID55306268
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H18N4O5/c24-10-4-12-26(13-5-11-25)20(28)15-32-23(31)16-6-3-7-17(14-16)27-21(29)18-8-1-2-9-19(18)22(27)30/h1-3,6-9,14H,4-5,12-13,15H2
InChIKeyCJSXIUZMMKVCRW-UHFFFAOYSA-N
XLogP2.30
TPSA131.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985538
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599848
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2540577
(4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126224259
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 8022169
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 24531029
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2436928
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508863

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 55306268) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is N#CCCN(CCC#N)C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is CJSXIUZMMKVCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5/c24-10-4-12-26(13-5-11-25)20(28)15-32-23(31)16-6-3-7-17(14-16)27-21(29)18-8-1-2-9-19(18)22(27)30/h1-3,6-9,14H,4-5,12-13,15H2.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 430.42 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 55306268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).