4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one

C21H23NO2 — CID 27205990

IUPAC4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
SMILESCCc1ccc(CN(C)Cc2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C21H23NO2/c1-4-16-6-8-17(9-7-16)13-22(3)14-18-12-21(23)24-20-11-15(2)5-10-19(18)20/h5-12H,4,13-14H2,1-3H3
InChIKeyCUCVUMPFRHNJDI-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.30
Rot. Bonds5

About 4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one

4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one (PubChem CID 27205990) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
PubChem CID27205990
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
SMILESCCc1ccc(CN(C)Cc2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C21H23NO2/c1-4-16-6-8-17(9-7-16)13-22(3)14-18-12-21(23)24-20-11-15(2)5-10-19(18)20/h5-12H,4,13-14H2,1-3H3
InChIKeyCUCVUMPFRHNJDI-UHFFFAOYSA-N
XLogP4.30
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.30
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

4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one
CID 55061028
7-methoxy-4-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]chromen-2-one
CID 9054180
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
7-methyl-4-[[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]methyl]chromen-2-one
CID 25482662
4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one
CID 60691685
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one
CID 26388407
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one (CID 27205990) is 4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one is CCc1ccc(CN(C)Cc2cc(=O)oc3cc(C)ccc23)cc1.
What is the InChIKey of 4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The InChIKey is CUCVUMPFRHNJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-4-16-6-8-17(9-7-16)13-22(3)14-18-12-21(23)24-20-11-15(2)5-10-19(18)20/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one has a molecular weight of 321.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 27205990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).