2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide

C21H21FN2O4 — CID 167499002

IUPAC2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide
SMILESCc1ccc(F)cc1-c1cc(=O)oc2cc(N(C)CC(=O)NCCO)ccc12
InChIInChI=1S/C21H21FN2O4/c1-13-3-4-14(22)9-17(13)18-11-21(27)28-19-10-15(5-6-16(18)19)24(2)12-20(26)23-7-8-25/h3-6,9-11,25H,7-8,12H2,1-2H3,(H,23,26)
InChIKeyNWGSUGYWGXEHLL-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.45
Rot. Bonds6

About 2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide

2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide (PubChem CID 167499002) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide
PubChem CID167499002
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide
SMILESCc1ccc(F)cc1-c1cc(=O)oc2cc(N(C)CC(=O)NCCO)ccc12
InChIInChI=1S/C21H21FN2O4/c1-13-3-4-14(22)9-17(13)18-11-21(27)28-19-10-15(5-6-16(18)19)24(2)12-20(26)23-7-8-25/h3-6,9-11,25H,7-8,12H2,1-2H3,(H,23,26)
InChIKeyNWGSUGYWGXEHLL-UHFFFAOYSA-N
XLogP2.45
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 167499128
N-[(2S)-1-hydroxypropan-2-yl]-2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetamide
CID 167498925
CID 167498968
CID 167498968
2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
CID 167498923
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
CID 167499010
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
7-[ethyl(methyl)amino]-4-methylchromen-2-one
CID 142927379
(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498814
CID 167499193
CID 167499193
7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one
CID 139664069
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide (CID 167499002) is 2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide is Cc1ccc(F)cc1-c1cc(=O)oc2cc(N(C)CC(=O)NCCO)ccc12.
What is the InChIKey of 2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide?
The InChIKey is NWGSUGYWGXEHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-13-3-4-14(22)9-17(13)18-11-21(27)28-19-10-15(5-6-16(18)19)24(2)12-20(26)23-7-8-25/h3-6,9-11,25H,7-8,12H2,1-2H3,(H,23,26).
What are the key properties of 2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide?
2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide has a molecular weight of 384.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 167499002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).