N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide

C21H25NO2 — CID 10426365

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-14(2)17-11-8-12-18(15(3)4)21(17)22-20(24)13-19(23)16-9-6-5-7-10-16/h5-12,14-15H,13H2,1-4H3,(H,22,24)
InChIKeyHMYWKXTYKRCPFQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.14
Rot. Bonds6

About N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide

N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide (PubChem CID 10426365) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide
PubChem CID10426365
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-14(2)17-11-8-12-18(15(3)4)21(17)22-20(24)13-19(23)16-9-6-5-7-10-16/h5-12,14-15H,13H2,1-4H3,(H,22,24)
InChIKeyHMYWKXTYKRCPFQ-UHFFFAOYSA-N
XLogP5.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide (CID 10426365) is N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)c1ccccc1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide?
The InChIKey is HMYWKXTYKRCPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-14(2)17-11-8-12-18(15(3)4)21(17)22-20(24)13-19(23)16-9-6-5-7-10-16/h5-12,14-15H,13H2,1-4H3,(H,22,24).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide?
N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide has a molecular weight of 323.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-3-oxo-3-phenylpropanamide is sourced from PubChem (CID 10426365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).