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

C27H30N2O5 — CID 4727956

IUPAC5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C27H30N2O5/c1-19-3-5-20(6-4-19)18-34-25-10-7-21(15-26(25)32-2)17-28-22-8-9-24(23(16-22)27(30)31)29-11-13-33-14-12-29/h3-10,15-16,28H,11-14,17-18H2,1-2H3,(H,30,31)
InChIKeyGBJCYFVXRYTCJQ-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.73
Rot. Bonds9

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

5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid (PubChem CID 4727956) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
PubChem CID4727956
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C27H30N2O5/c1-19-3-5-20(6-4-19)18-34-25-10-7-21(15-26(25)32-2)17-28-22-8-9-24(23(16-22)27(30)31)29-11-13-33-14-12-29/h3-10,15-16,28H,11-14,17-18H2,1-2H3,(H,30,31)
InChIKeyGBJCYFVXRYTCJQ-UHFFFAOYSA-N
XLogP4.73
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.73
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-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
CID 2985527
methyl 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4727980
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
5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7325755
2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4727902
5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727944
ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4728026
2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539332
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
CID 667343
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid (CID 4727956) is 5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid is COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The InChIKey is GBJCYFVXRYTCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-19-3-5-20(6-4-19)18-34-25-10-7-21(15-26(25)32-2)17-28-22-8-9-24(23(16-22)27(30)31)29-11-13-33-14-12-29/h3-10,15-16,28H,11-14,17-18H2,1-2H3,(H,30,31).
What are the key properties of 5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid has a molecular weight of 462.55 g/mol, XLogP of 4.73, 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-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 4727956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).