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

C24H30BrN3O4 — CID 2870485

IUPACethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate
SMILESCCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C24H30BrN3O4/c1-2-32-23(30)17-26-24(18-6-4-3-5-7-18)20-16-19(25)8-9-21(20)27-22(29)10-11-28-12-14-31-15-13-28/h3-9,16,24,26H,2,10-15,17H2,1H3,(H,27,29)
InChIKeyXEFAVTNFMMMNSH-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.35
Rot. Bonds10

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

ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate (PubChem CID 2870485) has the molecular formula C24H30BrN3O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate
PubChem CID2870485
Molecular FormulaC24H30BrN3O4
Molecular Weight504.43 g/mol
Exact Mass503.14
IUPAC Nameethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate
SMILESCCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C24H30BrN3O4/c1-2-32-23(30)17-26-24(18-6-4-3-5-7-18)20-16-19(25)8-9-21(20)27-22(29)10-11-28-12-14-31-15-13-28/h3-9,16,24,26H,2,10-15,17H2,1H3,(H,27,29)
InChIKeyXEFAVTNFMMMNSH-UHFFFAOYSA-N
XLogP3.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate (CID 2870485) is ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate is CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1.
What is the InChIKey of ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate?
The InChIKey is XEFAVTNFMMMNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4/c1-2-32-23(30)17-26-24(18-6-4-3-5-7-18)20-16-19(25)8-9-21(20)27-22(29)10-11-28-12-14-31-15-13-28/h3-9,16,24,26H,2,10-15,17H2,1H3,(H,27,29).
What are the key properties of ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate?
ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate has a molecular weight of 504.43 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 2870485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).