2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile

C20H24N2O3 — CID 57361379

IUPAC2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile
SMILESCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC(N)C2C#N)cc1
InChIInChI=1S/C20H24N2O3/c1-4-24-13-7-5-12(6-8-13)17-14(11-21)19(22)25-16-10-20(2,3)9-15(23)18(16)17/h5-8,14,17,19H,4,9-10,22H2,1-3H3
InChIKeyKJRJWUGFEJLONO-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.27
Rot. Bonds3

About 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile

2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile (PubChem CID 57361379) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile
PubChem CID57361379
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile
SMILESCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC(N)C2C#N)cc1
InChIInChI=1S/C20H24N2O3/c1-4-24-13-7-5-12(6-8-13)17-14(11-21)19(22)25-16-10-20(2,3)9-15(23)18(16)17/h5-8,14,17,19H,4,9-10,22H2,1-3H3
InChIKeyKJRJWUGFEJLONO-UHFFFAOYSA-N
XLogP3.27
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile with MolForge

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Related Compounds

2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile
CID 53433200
9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126094316
2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-morpholin-4-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4650072
2-amino-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3154983
(4S)-4-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248776
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione
CID 70512552
9-(4-butoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 3843763
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
methyl 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenoxy]acetate
CID 1096106
ethyl (4S)-2-amino-4-(4-butoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 7037141
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile (CID 57361379) is 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile is CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC(N)C2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile?
The InChIKey is KJRJWUGFEJLONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-4-24-13-7-5-12(6-8-13)17-14(11-21)19(22)25-16-10-20(2,3)9-15(23)18(16)17/h5-8,14,17,19H,4,9-10,22H2,1-3H3.
What are the key properties of 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile?
2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile has a molecular weight of 340.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile is sourced from PubChem (CID 57361379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).