3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid

C18H18N2O3 — CID 683827

IUPAC3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(/N=C/c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C18H18N2O3/c21-18(22)15-2-1-3-16(12-15)19-13-14-4-6-17(7-5-14)20-8-10-23-11-9-20/h1-7,12-13H,8-11H2,(H,21,22)/b19-13+
InChIKeyFPLLYXXSBMBERM-CPNJWEJPSA-N
MW310.35 g/mol
LogP2.97
Rot. Bonds4

About 3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid

3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid (PubChem CID 683827) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid
PubChem CID683827
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(/N=C/c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C18H18N2O3/c21-18(22)15-2-1-3-16(12-15)19-13-14-4-6-17(7-5-14)20-8-10-23-11-9-20/h1-7,12-13H,8-11H2,(H,21,22)/b19-13+
InChIKeyFPLLYXXSBMBERM-CPNJWEJPSA-N
XLogP2.97
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid?
The IUPAC name of 3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid (CID 683827) is 3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid is O=C(O)c1cccc(/N=C/c2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid?
The InChIKey is FPLLYXXSBMBERM-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-18(22)15-2-1-3-16(12-15)19-13-14-4-6-17(7-5-14)20-8-10-23-11-9-20/h1-7,12-13H,8-11H2,(H,21,22)/b19-13+.
What are the key properties of 3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid?
3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-morpholin-4-ylphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 683827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).