2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide

C16H21N3O2 — CID 137173877

IUPAC2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide
SMILESCC(C)c1cc(/C=N\NC(=O)CC#N)cc(C(C)C)c1O
InChIInChI=1S/C16H21N3O2/c1-10(2)13-7-12(8-14(11(3)4)16(13)21)9-18-19-15(20)5-6-17/h7-11,21H,5H2,1-4H3,(H,19,20)/b18-9-
InChIKeyCLCJFHVCTVKCKF-NVMNQCDNSA-N
MW287.36 g/mol
LogP3.00
Rot. Bonds5

About 2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide

2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide (PubChem CID 137173877) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide
PubChem CID137173877
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide
SMILESCC(C)c1cc(/C=N\NC(=O)CC#N)cc(C(C)C)c1O
InChIInChI=1S/C16H21N3O2/c1-10(2)13-7-12(8-14(11(3)4)16(13)21)9-18-19-15(20)5-6-17/h7-11,21H,5H2,1-4H3,(H,19,20)/b18-9-
InChIKeyCLCJFHVCTVKCKF-NVMNQCDNSA-N
XLogP3.00
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide (CID 137173877) is 2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide is CC(C)c1cc(/C=N\NC(=O)CC#N)cc(C(C)C)c1O.
What is the InChIKey of 2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide?
The InChIKey is CLCJFHVCTVKCKF-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10(2)13-7-12(8-14(11(3)4)16(13)21)9-18-19-15(20)5-6-17/h7-11,21H,5H2,1-4H3,(H,19,20)/b18-9-.
What are the key properties of 2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide?
2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide has a molecular weight of 287.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 137173877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).