[2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate

C22H21NO3 — CID 2511548

IUPAC[2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)NC1CCCC1
InChIInChI=1S/C22H21NO3/c24-20(23-17-9-3-4-10-17)14-26-22(25)21-18-11-5-1-7-15(18)13-16-8-2-6-12-19(16)21/h1-2,5-8,11-13,17H,3-4,9-10,14H2,(H,23,24)
InChIKeyVQSBQBZYECNIOQ-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.21
Rot. Bonds4

About [2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate

[2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 2511548) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate
PubChem CID2511548
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)NC1CCCC1
InChIInChI=1S/C22H21NO3/c24-20(23-17-9-3-4-10-17)14-26-22(25)21-18-11-5-1-7-15(18)13-16-8-2-6-12-19(16)21/h1-2,5-8,11-13,17H,3-4,9-10,14H2,(H,23,24)
InChIKeyVQSBQBZYECNIOQ-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 4846229
[2-(cyclopentylamino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723573
[2-(cyclooctylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489093
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625308
[2-(cyclohexylamino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771577
bis[2-(cyclohexylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 2999823
[2-(cycloheptylamino)-2-oxoethyl] 2-chlorobenzoate
CID 4804286
[2-(cyclopentylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606533
[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 23876740
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786656
[2-(cyclopentylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671223
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653287

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate (CID 2511548) is [2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate is O=C(COC(=O)c1c2ccccc2cc2ccccc12)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is VQSBQBZYECNIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c24-20(23-17-9-3-4-10-17)14-26-22(25)21-18-11-5-1-7-15(18)13-16-8-2-6-12-19(16)21/h1-2,5-8,11-13,17H,3-4,9-10,14H2,(H,23,24).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate?
[2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 2511548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).