(3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate

C20H23NO3 — CID 887362

IUPAC(3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)18(22)14-24-19(23)16-11-9-15(10-12-16)13-21-17-7-5-4-6-8-17/h4-12,21H,13-14H2,1-3H3
InChIKeyASMAVZNKUNWUSX-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.07
Rot. Bonds6

About (3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate

(3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate (PubChem CID 887362) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate
PubChem CID887362
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)18(22)14-24-19(23)16-11-9-15(10-12-16)13-21-17-7-5-4-6-8-17/h4-12,21H,13-14H2,1-3H3
InChIKeyASMAVZNKUNWUSX-UHFFFAOYSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl N-ethylanthranilate
CID 61980
Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
Ethyl 4-(butylamino)benzoate
CID 66746
2-(4-Tert-butylphenyl)ethyl 2-formamidobenzoate
CID 139594723
Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
Methyl 4-[(3-oxo-3-phenyl-1-propen-1-yl)amino]benzoate
CID 2246962
[2-(Methylamino)-2-oxoethyl] 2-anilinobenzoate
CID 2420011
2-Oxo-2-phenylethyl 2-anilinobenzoate
CID 607001
Ethyl 4-[(4,4-dimethyl-3-oxo-1-penten-1-yl)amino]benzoate
CID 2187665
2-Oxopropyl 2-(methylamino)benzoate
CID 954263
Methyl 4-[(4-fluorophenyl)carbamoyl]benzoate
CID 7733132
Methyl 4-(benzylamino)benzoate
CID 14425149

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate (CID 887362) is (3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate is CC(C)(C)C(=O)COC(=O)c1ccc(CNc2ccccc2)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate?
The InChIKey is ASMAVZNKUNWUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,3)18(22)14-24-19(23)16-11-9-15(10-12-16)13-21-17-7-5-4-6-8-17/h4-12,21H,13-14H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate?
(3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate has a molecular weight of 325.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-(anilinomethyl)benzoate is sourced from PubChem (CID 887362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).