4-(4-methylanilino)oxepane-4-carboxylic acid

C14H19NO3 — CID 65079627

IUPAC4-(4-methylanilino)oxepane-4-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCCOCC2)cc1
InChIInChI=1S/C14H19NO3/c1-11-3-5-12(6-4-11)15-14(13(16)17)7-2-9-18-10-8-14/h3-6,15H,2,7-10H2,1H3,(H,16,17)
InChIKeyRNPVGQKOFOJWRB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.43
Rot. Bonds3

About 4-(4-methylanilino)oxepane-4-carboxylic acid

4-(4-methylanilino)oxepane-4-carboxylic acid (PubChem CID 65079627) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(4-methylanilino)oxepane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylanilino)oxepane-4-carboxylic acid
PubChem CID65079627
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-(4-methylanilino)oxepane-4-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCCOCC2)cc1
InChIInChI=1S/C14H19NO3/c1-11-3-5-12(6-4-11)15-14(13(16)17)7-2-9-18-10-8-14/h3-6,15H,2,7-10H2,1H3,(H,16,17)
InChIKeyRNPVGQKOFOJWRB-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylsulfonylanilino)oxane-4-carboxylic acid
CID 78969434
4-(4-cyanoanilino)oxane-4-carboxylic acid
CID 78969349
3-(4-methylanilino)thiolane-3-carboxylic acid
CID 60992287
3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 64624031
1-(4-methylanilino)cyclobutane-1-carboxamide
CID 61006087
4-ethyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 60992420
3-[[2-(4-methylanilino)-2-oxoacetyl]amino]oxolane-3-carboxylic acid
CID 64888452
3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid
CID 63166074
1-(4-ethylanilino)cyclohexane-1-carboxylic acid
CID 71564845
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
CID 79050361
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylanilino)oxepane-4-carboxylic acid?
The IUPAC name of 4-(4-methylanilino)oxepane-4-carboxylic acid (CID 65079627) is 4-(4-methylanilino)oxepane-4-carboxylic acid.
What is the SMILES notation for 4-(4-methylanilino)oxepane-4-carboxylic acid?
The canonical SMILES for 4-(4-methylanilino)oxepane-4-carboxylic acid is Cc1ccc(NC2(C(=O)O)CCCOCC2)cc1.
What is the InChIKey of 4-(4-methylanilino)oxepane-4-carboxylic acid?
The InChIKey is RNPVGQKOFOJWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-3-5-12(6-4-11)15-14(13(16)17)7-2-9-18-10-8-14/h3-6,15H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 4-(4-methylanilino)oxepane-4-carboxylic acid?
4-(4-methylanilino)oxepane-4-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylanilino)oxepane-4-carboxylic acid is sourced from PubChem (CID 65079627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).