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

C20H22N2O2 — CID 649035

IUPAC2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2CCc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-20(2)10-16(23)18-14(9-8-13-6-4-3-5-7-13)15(12-21)19(22)24-17(18)11-20/h3-7,14H,8-11,22H2,1-2H3
InChIKeyUSIXZOLLUCSZLX-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.60
Rot. Bonds3

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

2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 649035) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID649035
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2CCc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-20(2)10-16(23)18-14(9-8-13-6-4-3-5-7-13)15(12-21)19(22)24-17(18)11-20/h3-7,14H,8-11,22H2,1-2H3
InChIKeyUSIXZOLLUCSZLX-UHFFFAOYSA-N
XLogP3.60
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile (CID 649035) is 2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2CCc1ccccc1.
What is the InChIKey of 2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is USIXZOLLUCSZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-20(2)10-16(23)18-14(9-8-13-6-4-3-5-7-13)15(12-21)19(22)24-17(18)11-20/h3-7,14H,8-11,22H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 649035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).