methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate

C17H23NO4 — CID 160754941

IUPACmethyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(CNC(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)16(21)18-11-12-5-7-13(8-6-12)14(19)9-10-15(20)22-4/h5-8H,9-11H2,1-4H3,(H,18,21)
InChIKeyVDPATMKDAFWQQI-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.48
Rot. Bonds6

About methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate

methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate (PubChem CID 160754941) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate
PubChem CID160754941
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(CNC(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)16(21)18-11-12-5-7-13(8-6-12)14(19)9-10-15(20)22-4/h5-8H,9-11H2,1-4H3,(H,18,21)
InChIKeyVDPATMKDAFWQQI-UHFFFAOYSA-N
XLogP2.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate 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

methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427
N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
CID 62309629
N-[[4-(4,4-dimethyl-3-oxopentyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 158144482
N-(2-amino-2-methylpropyl)-4-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 119626861
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 160974757
methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
CID 94691458
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 26695901
4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 20969140
2,2-dimethyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]propanamide
CID 108540704
N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide
CID 67129617

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate (CID 160754941) is methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(CNC(=O)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate?
The InChIKey is VDPATMKDAFWQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)16(21)18-11-12-5-7-13(8-6-12)14(19)9-10-15(20)22-4/h5-8H,9-11H2,1-4H3,(H,18,21).
What are the key properties of methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate?
methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate has a molecular weight of 305.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate is sourced from PubChem (CID 160754941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).