methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate

C20H23BrN2O4 — CID 2039329

IUPACmethyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NCc2cc(Br)ccc2OC)ccc1N1CCOCC1
InChIInChI=1S/C20H23BrN2O4/c1-25-19-6-3-15(21)11-14(19)13-22-16-4-5-18(17(12-16)20(24)26-2)23-7-9-27-10-8-23/h3-6,11-12,22H,7-10,13H2,1-2H3
InChIKeyLLUOLIVHQMUIGW-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.69
Rot. Bonds6

About methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate

methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate (PubChem CID 2039329) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
PubChem CID2039329
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Namemethyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NCc2cc(Br)ccc2OC)ccc1N1CCOCC1
InChIInChI=1S/C20H23BrN2O4/c1-25-19-6-3-15(21)11-14(19)13-22-16-4-5-18(17(12-16)20(24)26-2)23-7-9-27-10-8-23/h3-6,11-12,22H,7-10,13H2,1-2H3
InChIKeyLLUOLIVHQMUIGW-UHFFFAOYSA-N
XLogP3.69
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

methyl 5-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 3162062
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
methyl 2-morpholin-4-yl-5-(naphthalen-1-ylmethylamino)benzoate
CID 2035033
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoate
CID 162656590
methyl 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4727980
methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4727987
methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride
CID 163326508
methyl 2-morpholin-4-yl-5-[(2-phenylacetyl)amino]benzoate
CID 7328433
methyl 2-morpholin-4-yl-5-[[(E)-3-phenylprop-2-enyl]amino]benzoate
CID 6198714
5-[(5-bromo-2-methoxyphenyl)methylamino]-2-fluorobenzamide
CID 43705314
N-[(5-bromo-2-methoxyphenyl)methyl]morpholin-4-amine
CID 83009516

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate (CID 2039329) is methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate is COC(=O)c1cc(NCc2cc(Br)ccc2OC)ccc1N1CCOCC1.
What is the InChIKey of methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
The InChIKey is LLUOLIVHQMUIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-25-19-6-3-15(21)11-14(19)13-22-16-4-5-18(17(12-16)20(24)26-2)23-7-9-27-10-8-23/h3-6,11-12,22H,7-10,13H2,1-2H3.
What are the key properties of methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate?
methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate has a molecular weight of 435.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-bromo-2-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 2039329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).