7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one

C20H22N2O2 — CID 10805797

IUPAC7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one
SMILESCCN(CCNc1ccccc1)Cc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C20H22N2O2/c1-2-22(13-12-21-18-6-4-3-5-7-18)15-16-8-9-17-10-11-20(23)24-19(17)14-16/h3-11,14,21H,2,12-13,15H2,1H3
InChIKeyHMKRFFICSFXCEM-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.73
Rot. Bonds7

About 7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one

7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one (PubChem CID 10805797) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one
PubChem CID10805797
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one
SMILESCCN(CCNc1ccccc1)Cc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C20H22N2O2/c1-2-22(13-12-21-18-6-4-3-5-7-18)15-16-8-9-17-10-11-20(23)24-19(17)14-16/h3-11,14,21H,2,12-13,15H2,1H3
InChIKeyHMKRFFICSFXCEM-UHFFFAOYSA-N
XLogP3.73
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one?
The IUPAC name of 7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one (CID 10805797) is 7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one.
What is the SMILES notation for 7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one?
The canonical SMILES for 7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one is CCN(CCNc1ccccc1)Cc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one?
The InChIKey is HMKRFFICSFXCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-22(13-12-21-18-6-4-3-5-7-18)15-16-8-9-17-10-11-20(23)24-19(17)14-16/h3-11,14,21H,2,12-13,15H2,1H3.
What are the key properties of 7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one?
7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one has a molecular weight of 322.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-anilinoethyl(ethyl)amino]methyl]chromen-2-one is sourced from PubChem (CID 10805797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).