5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid

C25H25ClN2O4 — CID 4727900

IUPAC5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(NCc2ccccc2OCc2ccccc2Cl)ccc1N1CCOCC1
InChIInChI=1S/C25H25ClN2O4/c26-22-7-3-1-6-19(22)17-32-24-8-4-2-5-18(24)16-27-20-9-10-23(21(15-20)25(29)30)28-11-13-31-14-12-28/h1-10,15,27H,11-14,16-17H2,(H,29,30)
InChIKeyNTRJKWBIKLVELD-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.07
Rot. Bonds8

About 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid

5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid (PubChem CID 4727900) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
PubChem CID4727900
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(NCc2ccccc2OCc2ccccc2Cl)ccc1N1CCOCC1
InChIInChI=1S/C25H25ClN2O4/c26-22-7-3-1-6-19(22)17-32-24-8-4-2-5-18(24)16-27-20-9-10-23(21(15-20)25(29)30)28-11-13-31-14-12-28/h1-10,15,27H,11-14,16-17H2,(H,29,30)
InChIKeyNTRJKWBIKLVELD-UHFFFAOYSA-N
XLogP5.07
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(2-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7011815
5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727944
3-chloro-N-[(2-chlorophenyl)methyl]-4-morpholin-4-ylaniline
CID 18778325
5-[(2,6-dichlorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7326704
2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4727902
5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
CID 2985527
methyl 2-morpholin-4-yl-5-(naphthalen-1-ylmethylamino)benzoate
CID 2035033
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 3162062
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727956
2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058983
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
CID 667343

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid (CID 4727900) is 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid is O=C(O)c1cc(NCc2ccccc2OCc2ccccc2Cl)ccc1N1CCOCC1.
What is the InChIKey of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The InChIKey is NTRJKWBIKLVELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c26-22-7-3-1-6-19(22)17-32-24-8-4-2-5-18(24)16-27-20-9-10-23(21(15-20)25(29)30)28-11-13-31-14-12-28/h1-10,15,27H,11-14,16-17H2,(H,29,30).
What are the key properties of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid has a molecular weight of 452.94 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 4727900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).