ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate

C20H23BrN2O4 — CID 2870262

IUPACethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate
SMILESCCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)OCC
InChIInChI=1S/C20H23BrN2O4/c1-3-26-18(24)13-22-19(14-8-6-5-7-9-14)16-12-15(21)10-11-17(16)23-20(25)27-4-2/h5-12,19,22H,3-4,13H2,1-2H3,(H,23,25)
InChIKeyKPHZCCHGIBQUGN-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.26
Rot. Bonds8

About ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate

ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate (PubChem CID 2870262) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate
PubChem CID2870262
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Nameethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate
SMILESCCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)OCC
InChIInChI=1S/C20H23BrN2O4/c1-3-26-18(24)13-22-19(14-8-6-5-7-9-14)16-12-15(21)10-11-17(16)23-20(25)27-4-2/h5-12,19,22H,3-4,13H2,1-2H3,(H,23,25)
InChIKeyKPHZCCHGIBQUGN-UHFFFAOYSA-N
XLogP4.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate (CID 2870262) is ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate is CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)OCC.
What is the InChIKey of ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate?
The InChIKey is KPHZCCHGIBQUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-3-26-18(24)13-22-19(14-8-6-5-7-9-14)16-12-15(21)10-11-17(16)23-20(25)27-4-2/h5-12,19,22H,3-4,13H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate?
ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate has a molecular weight of 435.32 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[5-bromo-2-(ethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 2870262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).