4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid

C16H21NO4 — CID 115438197

IUPAC4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)c1
InChIInChI=1S/C16H21NO4/c1-11-3-4-13(12(2)9-11)14(18)17-10-16(15(19)20)5-7-21-8-6-16/h3-4,9H,5-8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBKEGVNFNCBORLZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.91
Rot. Bonds4

About 4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438197) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115438197
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)c1
InChIInChI=1S/C16H21NO4/c1-11-3-4-13(12(2)9-11)14(18)17-10-16(15(19)20)5-7-21-8-6-16/h3-4,9H,5-8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBKEGVNFNCBORLZ-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542234
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
1-[[(2-hydroxy-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113311867
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541962
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
N-[(1-hydroxycyclobutyl)methyl]-2,4-dimethylbenzamide
CID 111445481
4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541889
4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542137

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 115438197) is 4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid is Cc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)c1.
What is the InChIKey of 4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is BKEGVNFNCBORLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-3-4-13(12(2)9-11)14(18)17-10-16(15(19)20)5-7-21-8-6-16/h3-4,9H,5-8,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).