4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid

C16H22N2O4 — CID 119133632

IUPAC4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C)C(=O)Cc1ccc(NC(=O)CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-16(2,15(21)22)10-13(19)17-12-7-5-11(6-8-12)9-14(20)18(3)4/h5-8H,9-10H2,1-4H3,(H,17,19)(H,21,22)
InChIKeySKLVXYMLFKXJGS-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.76
Rot. Bonds6

About 4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid

4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119133632) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID119133632
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C)C(=O)Cc1ccc(NC(=O)CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-16(2,15(21)22)10-13(19)17-12-7-5-11(6-8-12)9-14(20)18(3)4/h5-8H,9-10H2,1-4H3,(H,17,19)(H,21,22)
InChIKeySKLVXYMLFKXJGS-UHFFFAOYSA-N
XLogP1.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-chloroacetyl)amino]phenyl]-N,N-dimethylacetamide
CID 43699528
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-4-hydroxybutanamide
CID 79200620
3-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]butanamide
CID 54924467
2-hydroxyethyl N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamate
CID 79346617
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119719005
N,N-dimethyl-2-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]acetamide
CID 79286921
3-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-3-phenylpropanamide
CID 119949748
N,N-dimethyl-2-[4-(propan-2-ylamino)phenyl]acetamide
CID 43720790
4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 107699577
N,N-dimethyl-2-[4-(pentan-3-ylamino)phenyl]acetamide
CID 43720783
2-(4-acetamidophenyl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 9481055
2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid
CID 119133692

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid (CID 119133632) is 4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid is CN(C)C(=O)Cc1ccc(NC(=O)CC(C)(C)C(=O)O)cc1.
What is the InChIKey of 4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is SKLVXYMLFKXJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,15(21)22)10-13(19)17-12-7-5-11(6-8-12)9-14(20)18(3)4/h5-8H,9-10H2,1-4H3,(H,17,19)(H,21,22).
What are the key properties of 4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119133632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).