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

C23H28BrN3O4 — CID 2870482

IUPACmethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C23H28BrN3O4/c1-30-22(29)16-25-23(17-5-3-2-4-6-17)19-15-18(24)7-8-20(19)26-21(28)9-10-27-11-13-31-14-12-27/h2-8,15,23,25H,9-14,16H2,1H3,(H,26,28)
InChIKeyBGDYWGHYOLNDJU-UHFFFAOYSA-N
MW490.40 g/mol
LogP2.96
Rot. Bonds9

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

methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate (PubChem CID 2870482) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate
PubChem CID2870482
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC Namemethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C23H28BrN3O4/c1-30-22(29)16-25-23(17-5-3-2-4-6-17)19-15-18(24)7-8-20(19)26-21(28)9-10-27-11-13-31-14-12-27/h2-8,15,23,25H,9-14,16H2,1H3,(H,26,28)
InChIKeyBGDYWGHYOLNDJU-UHFFFAOYSA-N
XLogP2.96
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 52.96
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]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate (CID 2870482) is methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1.
What is the InChIKey of methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate?
The InChIKey is BGDYWGHYOLNDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-30-22(29)16-25-23(17-5-3-2-4-6-17)19-15-18(24)7-8-20(19)26-21(28)9-10-27-11-13-31-14-12-27/h2-8,15,23,25H,9-14,16H2,1H3,(H,26,28).
What are the key properties of methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate has a molecular weight of 490.40 g/mol, XLogP of 2.96, 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]-phenylmethyl]amino]acetate is sourced from PubChem (CID 2870482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).