3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid

C19H22N2O4 — CID 122031287

IUPAC3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCc2ccnc(OC3CCOCC3)c2)c1
InChIInChI=1S/C19H22N2O4/c22-19(23)16-3-1-2-14(10-16)12-20-13-15-4-7-21-18(11-15)25-17-5-8-24-9-6-17/h1-4,7,10-11,17,20H,5-6,8-9,12-13H2,(H,22,23)
InChIKeyXUAKYRVHUHODKD-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.63
Rot. Bonds7

About 3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid

3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid (PubChem CID 122031287) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid
PubChem CID122031287
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCc2ccnc(OC3CCOCC3)c2)c1
InChIInChI=1S/C19H22N2O4/c22-19(23)16-3-1-2-14(10-16)12-20-13-15-4-7-21-18(11-15)25-17-5-8-24-9-6-17/h1-4,7,10-11,17,20H,5-6,8-9,12-13H2,(H,22,23)
InChIKeyXUAKYRVHUHODKD-UHFFFAOYSA-N
XLogP2.63
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(6-cyclopentyloxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 122030447
2-[[2-(oxan-4-yloxy)-4-pyridinyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977266
(E)-N-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-phenylprop-2-enamide
CID 75407392
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
2-(oxolan-3-yloxy)pyridine-4-carboxylic acid
CID 63559237
3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid
CID 122034176
3-(oxan-4-yloxy)benzoic acid
CID 23149060
2-methyl-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]propan-1-amine
CID 55212360
N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]cyclopropanamine
CID 63558300
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979
N-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2-morpholin-4-ylbenzamide
CID 60612889
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 55659133

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid (CID 122031287) is 3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCc2ccnc(OC3CCOCC3)c2)c1.
What is the InChIKey of 3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid?
The InChIKey is XUAKYRVHUHODKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c22-19(23)16-3-1-2-14(10-16)12-20-13-15-4-7-21-18(11-15)25-17-5-8-24-9-6-17/h1-4,7,10-11,17,20H,5-6,8-9,12-13H2,(H,22,23).
What are the key properties of 3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid?
3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid has a molecular weight of 342.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).