2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate

C28H30N2O3 — CID 56631231

IUPAC2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(CCOC(=O)c3ccccc3)c-2cc1C
InChIInChI=1S/C28H30N2O3/c1-5-29-24-16-26-22(14-18(24)3)21(12-13-32-28(31)20-10-8-7-9-11-20)23-15-19(4)25(30-6-2)17-27(23)33-26/h7-11,14-17,29H,5-6,12-13H2,1-4H3/b30-25+
InChIKeyWPXUMNZUFGRHRV-QCWLDUFUSA-N
MW442.56 g/mol
LogP5.91
Rot. Bonds7

About 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate

2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate (PubChem CID 56631231) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate
PubChem CID56631231
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(CCOC(=O)c3ccccc3)c-2cc1C
InChIInChI=1S/C28H30N2O3/c1-5-29-24-16-26-22(14-18(24)3)21(12-13-32-28(31)20-10-8-7-9-11-20)23-15-19(4)25(30-6-2)17-27(23)33-26/h7-11,14-17,29H,5-6,12-13H2,1-4H3/b30-25+
InChIKeyWPXUMNZUFGRHRV-QCWLDUFUSA-N
XLogP5.91
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
CID 129014576
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate
CID 101338821
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869
(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 159685646
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 145172301
bis(ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate);5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 170854106
7-(ethylamino)-6-methyl-4-phenylchromen-2-one
CID 158924027
(2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 90875216

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate?
The IUPAC name of 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate (CID 56631231) is 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate.
What is the SMILES notation for 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate?
The canonical SMILES for 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(CCOC(=O)c3ccccc3)c-2cc1C.
What is the InChIKey of 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate?
The InChIKey is WPXUMNZUFGRHRV-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-5-29-24-16-26-22(14-18(24)3)21(12-13-32-28(31)20-10-8-7-9-11-20)23-15-19(4)25(30-6-2)17-27(23)33-26/h7-11,14-17,29H,5-6,12-13H2,1-4H3/b30-25+.
What are the key properties of 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate?
2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate has a molecular weight of 442.56 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate is sourced from PubChem (CID 56631231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).