methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate

C23H27BrClN3O4 — CID 2870397

IUPACmethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C23H27BrClN3O4/c1-31-22(30)15-26-23(17-4-2-3-5-19(17)25)18-14-16(24)6-7-20(18)27-21(29)8-9-28-10-12-32-13-11-28/h2-7,14,23,26H,8-13,15H2,1H3,(H,27,29)
InChIKeyCZVMEYOPRBGLDF-UHFFFAOYSA-N
MW524.84 g/mol
LogP3.62
Rot. Bonds9

About methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate

methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate (PubChem CID 2870397) has the molecular formula C23H27BrClN3O4 and a molecular weight of 524.84 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate
PubChem CID2870397
Molecular FormulaC23H27BrClN3O4
Molecular Weight524.84 g/mol
Exact Mass523.09
IUPAC Namemethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C23H27BrClN3O4/c1-31-22(30)15-26-23(17-4-2-3-5-19(17)25)18-14-16(24)6-7-20(18)27-21(29)8-9-28-10-12-32-13-11-28/h2-7,14,23,26H,8-13,15H2,1H3,(H,27,29)
InChIKeyCZVMEYOPRBGLDF-UHFFFAOYSA-N
XLogP3.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.84
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate (CID 2870397) is methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate is COC(=O)CNC(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)CCN1CCOCC1.
What is the InChIKey of methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate?
The InChIKey is CZVMEYOPRBGLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN3O4/c1-31-22(30)15-26-23(17-4-2-3-5-19(17)25)18-14-16(24)6-7-20(18)27-21(29)8-9-28-10-12-32-13-11-28/h2-7,14,23,26H,8-13,15H2,1H3,(H,27,29).
What are the key properties of methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate?
methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate has a molecular weight of 524.84 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate is sourced from PubChem (CID 2870397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).