4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide

C16H21N3O2 — CID 115293819

IUPAC4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide
SMILESCC(C)(C#N)c1ccc(NC(=O)C2(N)CCOCC2)cc1
InChIInChI=1S/C16H21N3O2/c1-15(2,11-17)12-3-5-13(6-4-12)19-14(20)16(18)7-9-21-10-8-16/h3-6H,7-10,18H2,1-2H3,(H,19,20)
InChIKeyODJCSFDIHMKUBT-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.93
Rot. Bonds3

About 4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide

4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide (PubChem CID 115293819) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide
PubChem CID115293819
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide
SMILESCC(C)(C#N)c1ccc(NC(=O)C2(N)CCOCC2)cc1
InChIInChI=1S/C16H21N3O2/c1-15(2,11-17)12-3-5-13(6-4-12)19-14(20)16(18)7-9-21-10-8-16/h3-6H,7-10,18H2,1-2H3,(H,19,20)
InChIKeyODJCSFDIHMKUBT-UHFFFAOYSA-N
XLogP1.93
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide (CID 115293819) is 4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide is CC(C)(C#N)c1ccc(NC(=O)C2(N)CCOCC2)cc1.
What is the InChIKey of 4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide?
The InChIKey is ODJCSFDIHMKUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-15(2,11-17)12-3-5-13(6-4-12)19-14(20)16(18)7-9-21-10-8-16/h3-6H,7-10,18H2,1-2H3,(H,19,20).
What are the key properties of 4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide?
4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(2-cyanopropan-2-yl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 115293819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).