propyl 3-(diethylamino)anthracene-9-carboxylate

C22H25NO2 — CID 135564260

IUPACpropyl 3-(diethylamino)anthracene-9-carboxylate
SMILESCCCOC(=O)c1c2ccccc2cc2cc(N(CC)CC)ccc12
InChIInChI=1S/C22H25NO2/c1-4-13-25-22(24)21-19-10-8-7-9-16(19)14-17-15-18(11-12-20(17)21)23(5-2)6-3/h7-12,14-15H,4-6,13H2,1-3H3
InChIKeyNYAUANYRAADQAW-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.41
Rot. Bonds6

About propyl 3-(diethylamino)anthracene-9-carboxylate

propyl 3-(diethylamino)anthracene-9-carboxylate (PubChem CID 135564260) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is propyl 3-(diethylamino)anthracene-9-carboxylate.

Molecular Properties

Compound Namepropyl 3-(diethylamino)anthracene-9-carboxylate
PubChem CID135564260
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namepropyl 3-(diethylamino)anthracene-9-carboxylate
SMILESCCCOC(=O)c1c2ccccc2cc2cc(N(CC)CC)ccc12
InChIInChI=1S/C22H25NO2/c1-4-13-25-22(24)21-19-10-8-7-9-16(19)14-17-15-18(11-12-20(17)21)23(5-2)6-3/h7-12,14-15H,4-6,13H2,1-3H3
InChIKeyNYAUANYRAADQAW-UHFFFAOYSA-N
XLogP5.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
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-propoxyethyl anthracene-9-carboxylate
CID 86199632
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
4-bromobutyl anthracene-9-carboxylate
CID 71345742
1-[1-acetyl-6-(diethylamino)naphthalen-2-yl]ethanone
CID 175411102
dipropyl tetracene-2,3-dicarboxylate
CID 132917219
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate
CID 59482739
N,N-diethyl-5-methylnaphthalen-2-amine
CID 22944612
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
propyl cinnoline-3-carboxylate
CID 142670982

Frequently Asked Questions

What is the IUPAC name of propyl 3-(diethylamino)anthracene-9-carboxylate?
The IUPAC name of propyl 3-(diethylamino)anthracene-9-carboxylate (CID 135564260) is propyl 3-(diethylamino)anthracene-9-carboxylate.
What is the SMILES notation for propyl 3-(diethylamino)anthracene-9-carboxylate?
The canonical SMILES for propyl 3-(diethylamino)anthracene-9-carboxylate is CCCOC(=O)c1c2ccccc2cc2cc(N(CC)CC)ccc12.
What is the InChIKey of propyl 3-(diethylamino)anthracene-9-carboxylate?
The InChIKey is NYAUANYRAADQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-4-13-25-22(24)21-19-10-8-7-9-16(19)14-17-15-18(11-12-20(17)21)23(5-2)6-3/h7-12,14-15H,4-6,13H2,1-3H3.
What are the key properties of propyl 3-(diethylamino)anthracene-9-carboxylate?
propyl 3-(diethylamino)anthracene-9-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(diethylamino)anthracene-9-carboxylate is sourced from PubChem (CID 135564260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).