ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate

C22H24N2O4 — CID 58667718

IUPACethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate
SMILESCCOC(=O)CCN(CC)c1ccc2cc(-c3ncccc3C)c(=O)oc2c1
InChIInChI=1S/C22H24N2O4/c1-4-24(12-10-20(25)27-5-2)17-9-8-16-13-18(22(26)28-19(16)14-17)21-15(3)7-6-11-23-21/h6-9,11,13-14H,4-5,10,12H2,1-3H3
InChIKeyLPTNVRGTFMXKEJ-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.94
Rot. Bonds7

About ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate

ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate (PubChem CID 58667718) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate
PubChem CID58667718
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate
SMILESCCOC(=O)CCN(CC)c1ccc2cc(-c3ncccc3C)c(=O)oc2c1
InChIInChI=1S/C22H24N2O4/c1-4-24(12-10-20(25)27-5-2)17-9-8-16-13-18(22(26)28-19(16)14-17)21-15(3)7-6-11-23-21/h6-9,11,13-14H,4-5,10,12H2,1-3H3
InChIKeyLPTNVRGTFMXKEJ-UHFFFAOYSA-N
XLogP3.94
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-3-pyridin-3-ylchromen-2-one
CID 89474400
7-(diethylamino)-3-(3-methylphenyl)chromen-2-one
CID 87585315
7-(diethylamino)-3-quinazolin-4-ylchromen-2-one
CID 169224187
7-(diethylamino)-3-(2,4-dimethylphenyl)chromen-2-one
CID 71659817
7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid
CID 164531686
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425
3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one
CID 3518661
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
CID 142382157
3-(2-amino-1,3-thiazol-4-yl)-7-(diethylamino)chromen-2-one
CID 13126342
docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10699393
copper;7-(diethylamino)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 159081950
heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10650819

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate?
The IUPAC name of ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate (CID 58667718) is ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate is CCOC(=O)CCN(CC)c1ccc2cc(-c3ncccc3C)c(=O)oc2c1.
What is the InChIKey of ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate?
The InChIKey is LPTNVRGTFMXKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-24(12-10-20(25)27-5-2)17-9-8-16-13-18(22(26)28-19(16)14-17)21-15(3)7-6-11-23-21/h6-9,11,13-14H,4-5,10,12H2,1-3H3.
What are the key properties of ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate?
ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate has a molecular weight of 380.44 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethyl-[3-(3-methyl-2-pyridinyl)-2-oxochromen-7-yl]amino]propanoate is sourced from PubChem (CID 58667718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).