[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate

C23H20N2O3 — CID 7786656

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2c3ccccc3cc3ccccc23)CCCC1
InChIInChI=1S/C23H20N2O3/c24-15-23(11-5-6-12-23)25-20(26)14-28-22(27)21-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)21/h1-4,7-10,13H,5-6,11-12,14H2,(H,25,26)
InChIKeyBDMHPRHKQJIZMU-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.10
Rot. Bonds4

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 7786656) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate
PubChem CID7786656
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2c3ccccc3cc3ccccc23)CCCC1
InChIInChI=1S/C23H20N2O3/c24-15-23(11-5-6-12-23)25-20(26)14-28-22(27)21-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)21/h1-4,7-10,13H,5-6,11-12,14H2,(H,25,26)
InChIKeyBDMHPRHKQJIZMU-UHFFFAOYSA-N
XLogP4.10
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8011238
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607284
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666414
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135766674
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
CID 8011133
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870804
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate (CID 7786656) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate is N#CC1(NC(=O)COC(=O)c2c3ccccc3cc3ccccc23)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is BDMHPRHKQJIZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c24-15-23(11-5-6-12-23)25-20(26)14-28-22(27)21-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)21/h1-4,7-10,13H,5-6,11-12,14H2,(H,25,26).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 7786656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).