4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one

C20H21NO2 — CID 664492

IUPAC4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN(C)Cc3ccccc3)c2c1
InChIInChI=1S/C20H21NO2/c1-3-15-9-10-19-18(11-15)17(12-20(22)23-19)14-21(2)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3
InChIKeyGQTJSAKJPXYNHI-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.99
Rot. Bonds5

About 4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one

4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one (PubChem CID 664492) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one
PubChem CID664492
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN(C)Cc3ccccc3)c2c1
InChIInChI=1S/C20H21NO2/c1-3-15-9-10-19-18(11-15)17(12-20(22)23-19)14-21(2)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3
InChIKeyGQTJSAKJPXYNHI-UHFFFAOYSA-N
XLogP3.99
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Flavamine
CID 27443
6-(aminomethyl)-2H-chromen-2-one
CID 45485270
4-Piperidin-1-yl-chromen-2-one
CID 686127
4-(benzylamino)-2H-chromen-2-one
CID 825502
7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 155535905
6-Methyl-4-morpholin-4-yl-chromen-2-one
CID 11075707
3-{3-[(Benzylmethylamino)methyl]phenyl}-7-methoxychromen-2-one
CID 44427468
3'-(1-Piperidinylcarbonyl)-4-biphenylyl acetate
CID 886535
1-[(4-Methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one
CID 942589
4-[[Benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-[(4-benzylpiperazin-1-yl)methyl]-7-methyl-2H-chromen-2-one
CID 944284
4-[(Diisobutylamino)-methyl]-6,7,8,9-tetrahydro-benzo[g]chromen-2-one
CID 1845204

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one?
The IUPAC name of 4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one (CID 664492) is 4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one.
What is the SMILES notation for 4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one?
The canonical SMILES for 4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one is CCc1ccc2oc(=O)cc(CN(C)Cc3ccccc3)c2c1.
What is the InChIKey of 4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one?
The InChIKey is GQTJSAKJPXYNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-3-15-9-10-19-18(11-15)17(12-20(22)23-19)14-21(2)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3.
What are the key properties of 4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one?
4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one has a molecular weight of 307.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)amino]methyl]-6-ethylchromen-2-one is sourced from PubChem (CID 664492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).