[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate

C26H27NO3 — CID 3882683

IUPAC[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESCC(OC(=O)c1c2ccccc2cc2ccccc12)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C26H27NO3/c1-18(25(28)27-16-15-19-9-3-2-4-10-19)30-26(29)24-22-13-7-5-11-20(22)17-21-12-6-8-14-23(21)24/h5-9,11-14,17-18H,2-4,10,15-16H2,1H3,(H,27,28)
InChIKeyLUJSSQRLXBQDML-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.55
Rot. Bonds6

About [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate

[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate (PubChem CID 3882683) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate
PubChem CID3882683
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESCC(OC(=O)c1c2ccccc2cc2ccccc12)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C26H27NO3/c1-18(25(28)27-16-15-19-9-3-2-4-10-19)30-26(29)24-22-13-7-5-11-20(22)17-21-12-6-8-14-23(21)24/h5-9,11-14,17-18H,2-4,10,15-16H2,1H3,(H,27,28)
InChIKeyLUJSSQRLXBQDML-UHFFFAOYSA-N
XLogP5.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2107007
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 42884187
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568062
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 18078141
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418280
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7484190
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557537

Frequently Asked Questions

What is the IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate?
The IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate (CID 3882683) is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate.
What is the SMILES notation for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate?
The canonical SMILES for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate is CC(OC(=O)c1c2ccccc2cc2ccccc12)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate?
The InChIKey is LUJSSQRLXBQDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-18(25(28)27-16-15-19-9-3-2-4-10-19)30-26(29)24-22-13-7-5-11-20(22)17-21-12-6-8-14-23(21)24/h5-9,11-14,17-18H,2-4,10,15-16H2,1H3,(H,27,28).
What are the key properties of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate?
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate is sourced from PubChem (CID 3882683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).