4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide

C15H19NO3 — CID 10777831

IUPAC4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide
SMILESC=CCONC(=O)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-5-10-19-16-14(18)12-8-6-11(7-9-12)13(17)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,16,18)
InChIKeyMYSHCWODYAWQSA-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.76
Rot. Bonds5

About 4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide

4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide (PubChem CID 10777831) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide
PubChem CID10777831
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide
SMILESC=CCONC(=O)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-5-10-19-16-14(18)12-8-6-11(7-9-12)13(17)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,16,18)
InChIKeyMYSHCWODYAWQSA-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(tert-butylamino)oxy-4-(2,2-dimethylpropanoyl)benzamide
CID 166789012
N-ethoxy-4-prop-2-enoxybenzamide
CID 60735511
1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one
CID 139774129
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
4-(2,2-dimethylpropanoyl)-N-phenylbenzamide
CID 18949256
1-[4-[(E)-4-[4-(2,2-dimethylpropanoyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]phenyl]-2,2-dimethylpropan-1-one
CID 15372819
1-[4-(4-acetylphenyl)phenyl]-2,2-dimethylpropan-1-one
CID 90181841
4-amino-N-ethoxybenzamide
CID 62058413
1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
CID 20643573
N-(2-hydroxy-2-methylpropoxy)benzamide
CID 87971931
1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea
CID 54114932

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide (CID 10777831) is 4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide is C=CCONC(=O)c1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide?
The InChIKey is MYSHCWODYAWQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-5-10-19-16-14(18)12-8-6-11(7-9-12)13(17)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,16,18).
What are the key properties of 4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide?
4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide has a molecular weight of 261.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide is sourced from PubChem (CID 10777831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).