2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid

C17H19N3O3 — CID 91233008

IUPAC2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(c1ccncc1)N1CCOCC1
InChIInChI=1S/C17H19N3O3/c21-17(22)14-3-1-2-4-15(14)19-16(13-5-7-18-8-6-13)20-9-11-23-12-10-20/h1-8,16,19H,9-12H2,(H,21,22)
InChIKeyKLTUGDCTYAEEQK-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.22
Rot. Bonds5

About 2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid

2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid (PubChem CID 91233008) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid
PubChem CID91233008
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(c1ccncc1)N1CCOCC1
InChIInChI=1S/C17H19N3O3/c21-17(22)14-3-1-2-4-15(14)19-16(13-5-7-18-8-6-13)20-9-11-23-12-10-20/h1-8,16,19H,9-12H2,(H,21,22)
InChIKeyKLTUGDCTYAEEQK-UHFFFAOYSA-N
XLogP2.22
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid?
The IUPAC name of 2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid (CID 91233008) is 2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid?
The canonical SMILES for 2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid is O=C(O)c1ccccc1NC(c1ccncc1)N1CCOCC1.
What is the InChIKey of 2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid?
The InChIKey is KLTUGDCTYAEEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-17(22)14-3-1-2-4-15(14)19-16(13-5-7-18-8-6-13)20-9-11-23-12-10-20/h1-8,16,19H,9-12H2,(H,21,22).
What are the key properties of 2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid?
2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[morpholin-4-yl(pyridin-4-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 91233008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).