3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one

C20H22N2O2 — CID 659315

IUPAC3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(-c3ccc(N)cc3)c(=O)oc2c1
InChIInChI=1S/C20H22N2O2/c1-4-22(5-2)16-10-11-17-13(3)19(20(23)24-18(17)12-16)14-6-8-15(21)9-7-14/h6-12H,4-5,21H2,1-3H3
InChIKeyJTLLWYHHWFGIPB-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.20
Rot. Bonds4

About 3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one

3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one (PubChem CID 659315) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one
PubChem CID659315
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(-c3ccc(N)cc3)c(=O)oc2c1
InChIInChI=1S/C20H22N2O2/c1-4-22(5-2)16-10-11-17-13(3)19(20(23)24-18(17)12-16)14-6-8-15(21)9-7-14/h6-12H,4-5,21H2,1-3H3
InChIKeyJTLLWYHHWFGIPB-UHFFFAOYSA-N
XLogP4.20
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile
CID 163286864
7-(diethylamino)-4-methyl-3-pyrimidin-2-ylchromen-2-one
CID 89333106
3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one
CID 177429435
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione
CID 22448310
ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate
CID 86272186
1-[4-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione
CID 18348307
7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878
7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
CID 123988591
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
CID 155169454

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one?
The IUPAC name of 3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one (CID 659315) is 3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one.
What is the SMILES notation for 3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one?
The canonical SMILES for 3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one is CCN(CC)c1ccc2c(C)c(-c3ccc(N)cc3)c(=O)oc2c1.
What is the InChIKey of 3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one?
The InChIKey is JTLLWYHHWFGIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-4-22(5-2)16-10-11-17-13(3)19(20(23)24-18(17)12-16)14-6-8-15(21)9-7-14/h6-12H,4-5,21H2,1-3H3.
What are the key properties of 3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one?
3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one has a molecular weight of 322.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one is sourced from PubChem (CID 659315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).