2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid

C25H24N2O3 — CID 144836869

IUPAC2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
SMILESCCNc1cc2oc3c/c(=N\C)c(C)cc-3c(-c3ccccc3C(=O)O)c2cc1C
InChIInChI=1S/C25H24N2O3/c1-5-27-21-13-23-19(11-15(21)3)24(16-8-6-7-9-17(16)25(28)29)18-10-14(2)20(26-4)12-22(18)30-23/h6-13,27H,5H2,1-4H3,(H,28,29)/b26-20+
InChIKeySHAFSELLQKSGKE-LHLOQNFPSA-N
MW400.48 g/mol
LogP5.48
Rot. Bonds4

About 2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid

2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid (PubChem CID 144836869) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
PubChem CID144836869
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
SMILESCCNc1cc2oc3c/c(=N\C)c(C)cc-3c(-c3ccccc3C(=O)O)c2cc1C
InChIInChI=1S/C25H24N2O3/c1-5-27-21-13-23-19(11-15(21)3)24(16-8-6-7-9-17(16)25(28)29)18-10-14(2)20(26-4)12-22(18)30-23/h6-13,27H,5H2,1-4H3,(H,28,29)/b26-20+
InChIKeySHAFSELLQKSGKE-LHLOQNFPSA-N
XLogP5.48
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
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
2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid
CID 173371322
[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
(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 159685646
9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
CID 129014576
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
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 2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 102520268
[9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide
CID 173371323

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid (CID 144836869) is 2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid is CCNc1cc2oc3c/c(=N\C)c(C)cc-3c(-c3ccccc3C(=O)O)c2cc1C.
What is the InChIKey of 2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid?
The InChIKey is SHAFSELLQKSGKE-LHLOQNFPSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-5-27-21-13-23-19(11-15(21)3)24(16-8-6-7-9-17(16)25(28)29)18-10-14(2)20(26-4)12-22(18)30-23/h6-13,27H,5H2,1-4H3,(H,28,29)/b26-20+.
What are the key properties of 2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid?
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid has a molecular weight of 400.48 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 144836869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).