3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile

C21H29N3O — CID 132837275

IUPAC3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile
SMILESCC(C)(C#N)ON(C1CCCCC1)C(c1ccccc1)C(C)(C)C#N
InChIInChI=1S/C21H29N3O/c1-20(2,15-22)19(17-11-7-5-8-12-17)24(25-21(3,4)16-23)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,6,9-10,13-14H2,1-4H3
InChIKeyAEMZJPRZVVUJGS-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.15
Rot. Bonds6

About 3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile

3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile (PubChem CID 132837275) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile
PubChem CID132837275
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile
SMILESCC(C)(C#N)ON(C1CCCCC1)C(c1ccccc1)C(C)(C)C#N
InChIInChI=1S/C21H29N3O/c1-20(2,15-22)19(17-11-7-5-8-12-17)24(25-21(3,4)16-23)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,6,9-10,13-14H2,1-4H3
InChIKeyAEMZJPRZVVUJGS-UHFFFAOYSA-N
XLogP5.15
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile?
The IUPAC name of 3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile (CID 132837275) is 3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile.
What is the SMILES notation for 3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile?
The canonical SMILES for 3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile is CC(C)(C#N)ON(C1CCCCC1)C(c1ccccc1)C(C)(C)C#N.
What is the InChIKey of 3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile?
The InChIKey is AEMZJPRZVVUJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-20(2,15-22)19(17-11-7-5-8-12-17)24(25-21(3,4)16-23)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,6,9-10,13-14H2,1-4H3.
What are the key properties of 3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile?
3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile has a molecular weight of 339.48 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanopropan-2-yloxy(cyclohexyl)amino]-2,2-dimethyl-3-phenylpropanenitrile is sourced from PubChem (CID 132837275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).