4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid

C18H21N3O3 — CID 122032550

IUPAC4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid
SMILESCc1nc(N2CCOCC2)ccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21N3O3/c1-13-16(6-7-17(20-13)21-8-10-24-11-9-21)19-12-14-2-4-15(5-3-14)18(22)23/h2-7,19H,8-12H2,1H3,(H,22,23)
InChIKeyRQOOUHBJEKDAPH-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.54
Rot. Bonds5

About 4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid

4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid (PubChem CID 122032550) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid
PubChem CID122032550
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid
SMILESCc1nc(N2CCOCC2)ccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21N3O3/c1-13-16(6-7-17(20-13)21-8-10-24-11-9-21)19-12-14-2-4-15(5-3-14)18(22)23/h2-7,19H,8-12H2,1H3,(H,22,23)
InChIKeyRQOOUHBJEKDAPH-UHFFFAOYSA-N
XLogP2.54
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid (CID 122032550) is 4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid is Cc1nc(N2CCOCC2)ccc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid?
The InChIKey is RQOOUHBJEKDAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-16(6-7-17(20-13)21-8-10-24-11-9-21)19-12-14-2-4-15(5-3-14)18(22)23/h2-7,19H,8-12H2,1H3,(H,22,23).
What are the key properties of 4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid?
4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122032550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).