(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile

C20H21N3O — CID 40841853

IUPAC(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
SMILESCC(C)(C)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc1
InChIInChI=1S/C20H21N3O/c1-20(2,3)13-6-4-12(5-7-13)18-15-9-8-14(22)10-17(15)24-19(23)16(18)11-21/h4-10,18H,22-23H2,1-3H3/t18-/m1/s1
InChIKeyGKTUCVTYONXOFC-GOSISDBHSA-N
MW319.41 g/mol
LogP3.78
Rot. Bonds1

About (4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile

(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile (PubChem CID 40841853) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
PubChem CID40841853
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
SMILESCC(C)(C)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc1
InChIInChI=1S/C20H21N3O/c1-20(2,3)13-6-4-12(5-7-13)18-15-9-8-14(22)10-17(15)24-19(23)16(18)11-21/h4-10,18H,22-23H2,1-3H3/t18-/m1/s1
InChIKeyGKTUCVTYONXOFC-GOSISDBHSA-N
XLogP3.78
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,7-diamino-4-pyridin-4-yl-4H-chromene-3-carbonitrile
CID 749457
2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile
CID 2838875
(4R)-2,7-diamino-4-(4-propoxyphenyl)-4H-chromene-3-carbonitrile
CID 40841877
(4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile
CID 40822629
(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
CID 1243366
2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2839508
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19120819
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19120838
(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508

Frequently Asked Questions

What is the IUPAC name of (4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile (CID 40841853) is (4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile is CC(C)(C)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc1.
What is the InChIKey of (4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile?
The InChIKey is GKTUCVTYONXOFC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O/c1-20(2,3)13-6-4-12(5-7-13)18-15-9-8-14(22)10-17(15)24-19(23)16(18)11-21/h4-10,18H,22-23H2,1-3H3/t18-/m1/s1.
What are the key properties of (4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile?
(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile has a molecular weight of 319.41 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 40841853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).