4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid

C21H25NO4 — CID 122032102

IUPAC4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccc(COC3CCOCC3)cc2)cc1
InChIInChI=1S/C21H25NO4/c23-21(24)19-7-5-17(6-8-19)14-22-13-16-1-3-18(4-2-16)15-26-20-9-11-25-12-10-20/h1-8,20,22H,9-15H2,(H,23,24)
InChIKeyRGNWMQSKAAJCMG-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.37
Rot. Bonds8

About 4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid

4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 122032102) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid
PubChem CID122032102
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccc(COC3CCOCC3)cc2)cc1
InChIInChI=1S/C21H25NO4/c23-21(24)19-7-5-17(6-8-19)14-22-13-16-1-3-18(4-2-16)15-26-20-9-11-25-12-10-20/h1-8,20,22H,9-15H2,(H,23,24)
InChIKeyRGNWMQSKAAJCMG-UHFFFAOYSA-N
XLogP3.37
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 119353331
4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
CID 119353332
2-[4-(oxan-4-yloxymethyl)phenyl]acetic acid
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5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
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4-[(4-methylcyclohexyl)oxymethyl]benzoic acid
CID 43185253
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-phenylmethoxyoxane
CID 66554133
4-[(2-cyclopentyloxyethylamino)methyl]benzoic acid
CID 63826606
2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122007538
N'-hydroxy-4-(oxan-4-yloxymethyl)benzenecarboximidamide
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CID 168763654
CID 168763654

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid (CID 122032102) is 4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2ccc(COC3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is RGNWMQSKAAJCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c23-21(24)19-7-5-17(6-8-19)14-22-13-16-1-3-18(4-2-16)15-26-20-9-11-25-12-10-20/h1-8,20,22H,9-15H2,(H,23,24).
What are the key properties of 4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid?
4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122032102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).