3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid

C15H21NO4 — CID 63745893

IUPAC3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid
SMILESCOc1cccc(N(C)CC2(C(=O)O)CCCOC2)c1
InChIInChI=1S/C15H21NO4/c1-16(12-5-3-6-13(9-12)19-2)10-15(14(17)18)7-4-8-20-11-15/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,17,18)
InChIKeyXFJLTQLNEODGFD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.01
Rot. Bonds5

About 3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid

3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid (PubChem CID 63745893) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid
PubChem CID63745893
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid
SMILESCOc1cccc(N(C)CC2(C(=O)O)CCCOC2)c1
InChIInChI=1S/C15H21NO4/c1-16(12-5-3-6-13(9-12)19-2)10-15(14(17)18)7-4-8-20-11-15/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,17,18)
InChIKeyXFJLTQLNEODGFD-UHFFFAOYSA-N
XLogP2.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
CID 63747090
1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 55055217
1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 62269993
3-[(N,3,5-trimethylanilino)methyl]oxolane-3-carboxylic acid
CID 62270868
3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid
CID 103719445
1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133
3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
CID 63745371
N-(3-methoxyphenyl)-N-methyl-1-(methylaminomethyl)cyclobutane-1-carboxamide
CID 115183686
3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid
CID 55242439
N-[2-(1,3-dioxan-2-yl)ethyl]-3-methoxy-N-methylaniline
CID 66472308
3-methoxy-N-methyl-N-[[1-(propylaminomethyl)cyclopentyl]methyl]aniline
CID 62256771
3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid
CID 103748152

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid (CID 63745893) is 3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid is COc1cccc(N(C)CC2(C(=O)O)CCCOC2)c1.
What is the InChIKey of 3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid?
The InChIKey is XFJLTQLNEODGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16(12-5-3-6-13(9-12)19-2)10-15(14(17)18)7-4-8-20-11-15/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid?
3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 63745893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).