3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile

C20H21N3O3 — CID 19386937

IUPAC3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
SMILESCCN(O)CC1=C(n2ccccc2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C20H21N3O3/c1-4-22(25)13-16-19(23-10-6-5-7-18(23)24)15-11-14(12-21)8-9-17(15)26-20(16,2)3/h5-11,25H,4,13H2,1-3H3
InChIKeyZSISXHTTYNSASA-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.86
Rot. Bonds4

About 3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile

3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile (PubChem CID 19386937) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile.

Molecular Properties

Compound Name3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
PubChem CID19386937
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
SMILESCCN(O)CC1=C(n2ccccc2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C20H21N3O3/c1-4-22(25)13-16-19(23-10-6-5-7-18(23)24)15-11-14(12-21)8-9-17(15)26-20(16,2)3/h5-11,25H,4,13H2,1-3H3
InChIKeyZSISXHTTYNSASA-UHFFFAOYSA-N
XLogP2.86
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(diethylaminomethyl)-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228746
2,2-dimethyl-3-(methylaminomethyl)-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228743
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one
CID 19387039
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one
CID 19386931
1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea
CID 19386977
N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-hydroxyformamide
CID 19387024
N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]acetamide
CID 19386875
N-[3-(hydroxymethyl)-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]acetamide
CID 19880340
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide
CID 19387208
N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide
CID 19387172
4-(5-chloro-2-oxo-1-pyridinyl)-2,2,3-trimethylchromene-6-carbonitrile
CID 22123092
3-(ethylaminomethyl)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromene-6-carbonitrile
CID 19386906

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile?
The IUPAC name of 3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile (CID 19386937) is 3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile.
What is the SMILES notation for 3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile?
The canonical SMILES for 3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile is CCN(O)CC1=C(n2ccccc2=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of 3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile?
The InChIKey is ZSISXHTTYNSASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-4-22(25)13-16-19(23-10-6-5-7-18(23)24)15-11-14(12-21)8-9-17(15)26-20(16,2)3/h5-11,25H,4,13H2,1-3H3.
What are the key properties of 3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile?
3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile is sourced from PubChem (CID 19386937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).