[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate

C23H19N3O3 — CID 8022169

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H19N3O3/c24-11-5-13-26(14-6-12-25)21(27)16-29-23(28)22-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)22/h1-4,7-10,15H,5-6,13-14,16H2
InChIKeyFIOBGQTVQOJEIR-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.81
Rot. Bonds7

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 8022169) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
PubChem CID8022169
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H19N3O3/c24-11-5-13-26(14-6-12-25)21(27)16-29-23(28)22-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)22/h1-4,7-10,15H,5-6,13-14,16H2
InChIKeyFIOBGQTVQOJEIR-UHFFFAOYSA-N
XLogP3.81
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 30395614
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 30395339
phenacyl anthracene-9-carboxylate
CID 3297262
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 30423465
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55306268
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 24531029
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
N,N-bis(2-cyanoethyl)-2-(2,6-dimethylphenoxy)acetamide
CID 51142804
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786656
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8017896

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate (CID 8022169) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate is N#CCCN(CCC#N)C(=O)COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is FIOBGQTVQOJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c24-11-5-13-26(14-6-12-25)21(27)16-29-23(28)22-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)22/h1-4,7-10,15H,5-6,13-14,16H2.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 8022169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).