ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate

C21H21NO3 — CID 102393953

IUPACethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1c2ccccc2c(C=O)c2ccccc12
InChIInChI=1S/C21H21NO3/c1-3-25-21(24)13-22(2)12-19-15-8-4-6-10-17(15)20(14-23)18-11-7-5-9-16(18)19/h4-11,14H,3,12-13H2,1-2H3
InChIKeyYJRLVHYTGFINIW-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.80
Rot. Bonds6

About ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate

ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate (PubChem CID 102393953) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate
PubChem CID102393953
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nameethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1c2ccccc2c(C=O)c2ccccc12
InChIInChI=1S/C21H21NO3/c1-3-25-21(24)13-22(2)12-19-15-8-4-6-10-17(15)20(14-23)18-11-7-5-9-16(18)19/h4-11,14H,3,12-13H2,1-2H3
InChIKeyYJRLVHYTGFINIW-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate (CID 102393953) is ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate is CCOC(=O)CN(C)Cc1c2ccccc2c(C=O)c2ccccc12.
What is the InChIKey of ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate?
The InChIKey is YJRLVHYTGFINIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-25-21(24)13-22(2)12-19-15-8-4-6-10-17(15)20(14-23)18-11-7-5-9-16(18)19/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate?
ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate has a molecular weight of 335.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate is sourced from PubChem (CID 102393953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).