2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide

C28H30N2O3 — CID 58174012

IUPAC2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCO)c-2cc1C
InChIInChI=1S/C28H30N2O3/c1-6-29-24-16-26-23(14-19(24)4)27(22-13-17(2)18(3)15-25(22)33-26)20-9-7-8-10-21(20)28(32)30(5)11-12-31/h7-10,13-16,31H,6,11-12H2,1-5H3/b29-24+
InChIKeyXDKKOONAPXTBTN-RMLRFSFXSA-N
MW442.56 g/mol
LogP5.11
Rot. Bonds5

About 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide

2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 58174012) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID58174012
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCO)c-2cc1C
InChIInChI=1S/C28H30N2O3/c1-6-29-24-16-26-23(14-19(24)4)27(22-13-17(2)18(3)15-25(22)33-26)20-9-7-8-10-21(20)28(32)30(5)11-12-31/h7-10,13-16,31H,6,11-12H2,1-5H3/b29-24+
InChIKeyXDKKOONAPXTBTN-RMLRFSFXSA-N
XLogP5.11
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide (CID 58174012) is 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide is CC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCO)c-2cc1C.
What is the InChIKey of 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is XDKKOONAPXTBTN-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-6-29-24-16-26-23(14-19(24)4)27(22-13-17(2)18(3)15-25(22)33-26)20-9-7-8-10-21(20)28(32)30(5)11-12-31/h7-10,13-16,31H,6,11-12H2,1-5H3/b29-24+.
What are the key properties of 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide?
2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 442.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 58174012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).