4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid

C16H23NO4 — CID 62390142

IUPAC4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
SMILESCOc1ccc(CN(C)CC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C16H23NO4/c1-17(11-13-3-5-14(20-2)6-4-13)12-16(15(18)19)7-9-21-10-8-16/h3-6H,7-12H2,1-2H3,(H,18,19)
InChIKeyQSPHRJYRPLHWGV-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.01
Rot. Bonds6

About 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid

4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid (PubChem CID 62390142) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
PubChem CID62390142
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
SMILESCOc1ccc(CN(C)CC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C16H23NO4/c1-17(11-13-3-5-14(20-2)6-4-13)12-16(15(18)19)7-9-21-10-8-16/h3-6H,7-12H2,1-2H3,(H,18,19)
InChIKeyQSPHRJYRPLHWGV-UHFFFAOYSA-N
XLogP2.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid
CID 62392237
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-amine
CID 115295391
3-[[benzyl(methyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272842
1-[[(4-fluorophenyl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
CID 62270527
1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 62269993
4-[[(2-bromophenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62391190
N-[(4-methoxyphenyl)methyl]-N-methyl-4-phenyloxane-4-carboxamide
CID 39909967
[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopentyl]methanol
CID 62267034
1-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115242988
4-[[2-methoxyethyl(methyl)amino]methyl]oxane-4-carboxylic acid
CID 62392063
4-[[cyclopropyl(methyl)amino]methyl]oxane-4-carboxylic acid
CID 62390479
2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide
CID 65496384

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid (CID 62390142) is 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid is COc1ccc(CN(C)CC2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is QSPHRJYRPLHWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-17(11-13-3-5-14(20-2)6-4-13)12-16(15(18)19)7-9-21-10-8-16/h3-6H,7-12H2,1-2H3,(H,18,19).
What are the key properties of 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid?
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62390142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).