ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate

C21H23NO2 — CID 118680082

IUPACethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)C=CC2C
InChIInChI=1S/C21H23NO2/c1-3-24-21(23)15-22(14-17-7-5-4-6-8-17)19-11-12-20-16(2)9-10-18(20)13-19/h4-13,16H,3,14-15H2,1-2H3
InChIKeySWNBOIDDBRLSGH-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.39
Rot. Bonds6

About ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate

ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate (PubChem CID 118680082) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate
PubChem CID118680082
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nameethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)C=CC2C
InChIInChI=1S/C21H23NO2/c1-3-24-21(23)15-22(14-17-7-5-4-6-8-17)19-11-12-20-16(2)9-10-18(20)13-19/h4-13,16H,3,14-15H2,1-2H3
InChIKeySWNBOIDDBRLSGH-UHFFFAOYSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate?
The IUPAC name of ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate (CID 118680082) is ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate is CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)C=CC2C.
What is the InChIKey of ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate?
The InChIKey is SWNBOIDDBRLSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-3-24-21(23)15-22(14-17-7-5-4-6-8-17)19-11-12-20-16(2)9-10-18(20)13-19/h4-13,16H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate?
ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate has a molecular weight of 321.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate is sourced from PubChem (CID 118680082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).