4-(N,4-dimethylanilino)oxane-4-carboxylic acid

C14H19NO3 — CID 114992619

IUPAC4-(N,4-dimethylanilino)oxane-4-carboxylic acid
SMILESCc1ccc(N(C)C2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C14H19NO3/c1-11-3-5-12(6-4-11)15(2)14(13(16)17)7-9-18-10-8-14/h3-6H,7-10H2,1-2H3,(H,16,17)
InChIKeyPARQSPDMYXFVBC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.07
Rot. Bonds3

About 4-(N,4-dimethylanilino)oxane-4-carboxylic acid

4-(N,4-dimethylanilino)oxane-4-carboxylic acid (PubChem CID 114992619) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(N,4-dimethylanilino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(N,4-dimethylanilino)oxane-4-carboxylic acid
PubChem CID114992619
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-(N,4-dimethylanilino)oxane-4-carboxylic acid
SMILESCc1ccc(N(C)C2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C14H19NO3/c1-11-3-5-12(6-4-11)15(2)14(13(16)17)7-9-18-10-8-14/h3-6H,7-10H2,1-2H3,(H,16,17)
InChIKeyPARQSPDMYXFVBC-UHFFFAOYSA-N
XLogP2.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N,3-dimethylanilino)oxane-4-carboxylic acid
CID 114992618
1-(N-methylanilino)cyclopentane-1-carboxylic acid
CID 114988662
4-(dimethylamino)oxepane-4-carboxylic acid
CID 65081196
4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid
CID 97269346
4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid
CID 146639724
3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid
CID 62272520
3-[[ethyl-(4-methylphenyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64893700
4-[(N,4-dimethylanilino)methyl]oxan-4-amine
CID 115295457
4-(4-methylanilino)oxepane-4-carboxylic acid
CID 65079627
4-(2,5-dimethylphenyl)oxane-4-carboxylic acid
CID 82620301
N,N-dimethyl-1-[4-(4-methylphenyl)oxan-4-yl]methanamine
CID 59837374
1-[methyl-(4-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 22179814

Frequently Asked Questions

What is the IUPAC name of 4-(N,4-dimethylanilino)oxane-4-carboxylic acid?
The IUPAC name of 4-(N,4-dimethylanilino)oxane-4-carboxylic acid (CID 114992619) is 4-(N,4-dimethylanilino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(N,4-dimethylanilino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(N,4-dimethylanilino)oxane-4-carboxylic acid is Cc1ccc(N(C)C2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-(N,4-dimethylanilino)oxane-4-carboxylic acid?
The InChIKey is PARQSPDMYXFVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-3-5-12(6-4-11)15(2)14(13(16)17)7-9-18-10-8-14/h3-6H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 4-(N,4-dimethylanilino)oxane-4-carboxylic acid?
4-(N,4-dimethylanilino)oxane-4-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N,4-dimethylanilino)oxane-4-carboxylic acid is sourced from PubChem (CID 114992619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).