2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

C20H22N2O2 — CID 622148

IUPAC2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCC(C)CC1C(C#N)=C(N)OC2=C1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C20H22N2O2/c1-12(2)8-15-16(11-21)20(22)24-18-10-14(9-17(23)19(15)18)13-6-4-3-5-7-13/h3-7,12,14-15H,8-10,22H2,1-2H3
InChIKeyKBALFCXSMKSFRZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.77
Rot. Bonds3

About 2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 622148) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID622148
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCC(C)CC1C(C#N)=C(N)OC2=C1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C20H22N2O2/c1-12(2)8-15-16(11-21)20(22)24-18-10-14(9-17(23)19(15)18)13-6-4-3-5-7-13/h3-7,12,14-15H,8-10,22H2,1-2H3
InChIKeyKBALFCXSMKSFRZ-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 622148) is 2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is CC(C)CC1C(C#N)=C(N)OC2=C1C(=O)CC(c1ccccc1)C2.
What is the InChIKey of 2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is KBALFCXSMKSFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-12(2)8-15-16(11-21)20(22)24-18-10-14(9-17(23)19(15)18)13-6-4-3-5-7-13/h3-7,12,14-15H,8-10,22H2,1-2H3.
What are the key properties of 2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methylpropyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 622148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).