5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid

C26H28N2O5 — CID 2985527

IUPAC5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28N2O5/c1-31-25-15-20(7-10-24(25)33-18-19-5-3-2-4-6-19)17-27-21-8-9-23(22(16-21)26(29)30)28-11-13-32-14-12-28/h2-10,15-16,27H,11-14,17-18H2,1H3,(H,29,30)
InChIKeyAPUYAGUSNZNSIP-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.42
Rot. Bonds9

About 5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid

5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid (PubChem CID 2985527) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
PubChem CID2985527
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28N2O5/c1-31-25-15-20(7-10-24(25)33-18-19-5-3-2-4-6-19)17-27-21-8-9-23(22(16-21)26(29)30)28-11-13-32-14-12-28/h2-10,15-16,27H,11-14,17-18H2,1H3,(H,29,30)
InChIKeyAPUYAGUSNZNSIP-UHFFFAOYSA-N
XLogP4.42
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727956
methyl 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4727980
2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4727902
ethyl 5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4728056
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727933
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727944
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727900
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-[(4-phenylmethoxyphenoxy)methyl]aniline
CID 50888447
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4727987
5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7325755

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid (CID 2985527) is 5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid is COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1ccccc1.
What is the InChIKey of 5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid?
The InChIKey is APUYAGUSNZNSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-31-25-15-20(7-10-24(25)33-18-19-5-3-2-4-6-19)17-27-21-8-9-23(22(16-21)26(29)30)28-11-13-32-14-12-28/h2-10,15-16,27H,11-14,17-18H2,1H3,(H,29,30).
What are the key properties of 5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid?
5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid has a molecular weight of 448.52 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 2985527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).