9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine

C27H30N2O2 — CID 129014576

IUPAC9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3OCC)c-2cc1C
InChIInChI=1S/C27H30N2O2/c1-6-28-22-15-25-20(13-17(22)4)27(19-11-9-10-12-24(19)30-8-3)21-14-18(5)23(29-7-2)16-26(21)31-25/h9-16,28H,6-8H2,1-5H3/b29-23+
InChIKeyXJAAOCSQYWNPOF-BYNJWEBRSA-N
MW414.55 g/mol
LogP6.57
Rot. Bonds6

About 9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine

9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine (PubChem CID 129014576) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine.

Molecular Properties

Compound Name9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
PubChem CID129014576
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3OCC)c-2cc1C
InChIInChI=1S/C27H30N2O2/c1-6-28-22-15-25-20(13-17(22)4)27(19-11-9-10-12-24(19)30-8-3)21-14-18(5)23(29-7-2)16-26(21)31-25/h9-16,28H,6-8H2,1-5H3/b29-23+
InChIKeyXJAAOCSQYWNPOF-BYNJWEBRSA-N
XLogP6.57
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.57
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

methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
methyl 2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 102520268
(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 159685646
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869
[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
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 70468877
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
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
3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]propanoic acid;perchloric acid
CID 139031392

Frequently Asked Questions

What is the IUPAC name of 9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine?
The IUPAC name of 9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine (CID 129014576) is 9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine.
What is the SMILES notation for 9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine?
The canonical SMILES for 9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3OCC)c-2cc1C.
What is the InChIKey of 9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine?
The InChIKey is XJAAOCSQYWNPOF-BYNJWEBRSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-6-28-22-15-25-20(13-17(22)4)27(19-11-9-10-12-24(19)30-8-3)21-14-18(5)23(29-7-2)16-26(21)31-25/h9-16,28H,6-8H2,1-5H3/b29-23+.
What are the key properties of 9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine?
9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine has a molecular weight of 414.55 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine is sourced from PubChem (CID 129014576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).