4-(3,3-dimethyl-4-oxobutoxy)benzamide

C13H17NO3 — CID 57193275

IUPAC4-(3,3-dimethyl-4-oxobutoxy)benzamide
SMILESCC(C)(C=O)CCOc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H17NO3/c1-13(2,9-15)7-8-17-11-5-3-10(4-6-11)12(14)16/h3-6,9H,7-8H2,1-2H3,(H2,14,16)
InChIKeyBFBFVANTIFSUNU-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.78
Rot. Bonds6

About 4-(3,3-dimethyl-4-oxobutoxy)benzamide

4-(3,3-dimethyl-4-oxobutoxy)benzamide (PubChem CID 57193275) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(3,3-dimethyl-4-oxobutoxy)benzamide.

Molecular Properties

Compound Name4-(3,3-dimethyl-4-oxobutoxy)benzamide
PubChem CID57193275
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(3,3-dimethyl-4-oxobutoxy)benzamide
SMILESCC(C)(C=O)CCOc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H17NO3/c1-13(2,9-15)7-8-17-11-5-3-10(4-6-11)12(14)16/h3-6,9H,7-8H2,1-2H3,(H2,14,16)
InChIKeyBFBFVANTIFSUNU-UHFFFAOYSA-N
XLogP1.78
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-(3,3-dimethyl-4-oxobutoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
4-(2-oxoethoxy)benzamide
CID 54336602
4-[4-(4-tert-butylphenoxy)butanoylamino]benzamide
CID 2677123
4-(4-propoxyphenyl)benzamide
CID 23771495
methyl 3-(4-carbamoylphenoxy)propanoate
CID 28879864
4-[2-(2-aminoethoxy)ethoxy]benzamide
CID 82146872
4-[2-(2-chloroethoxy)ethoxy]benzamide
CID 63664208
4-[2-(2-hydroxyethoxy)ethoxy]benzamide
CID 61076061
4-[(4-propoxyphenoxy)methyl]benzamide
CID 24605968
4-(4-ethoxyphenyl)benzamide
CID 163572533
2-(4-carbamoylphenoxy)ethylcarbamic acid
CID 18523671
4-butoxybenzamide;ethyl carbonochloridate
CID 174486229

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-4-oxobutoxy)benzamide?
The IUPAC name of 4-(3,3-dimethyl-4-oxobutoxy)benzamide (CID 57193275) is 4-(3,3-dimethyl-4-oxobutoxy)benzamide.
What is the SMILES notation for 4-(3,3-dimethyl-4-oxobutoxy)benzamide?
The canonical SMILES for 4-(3,3-dimethyl-4-oxobutoxy)benzamide is CC(C)(C=O)CCOc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(3,3-dimethyl-4-oxobutoxy)benzamide?
The InChIKey is BFBFVANTIFSUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,9-15)7-8-17-11-5-3-10(4-6-11)12(14)16/h3-6,9H,7-8H2,1-2H3,(H2,14,16).
What are the key properties of 4-(3,3-dimethyl-4-oxobutoxy)benzamide?
4-(3,3-dimethyl-4-oxobutoxy)benzamide has a molecular weight of 235.28 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-4-oxobutoxy)benzamide is sourced from PubChem (CID 57193275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).