ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate

C19H21BrN2O3 — CID 2862045

IUPACethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
SMILESCCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(C)=O
InChIInChI=1S/C19H21BrN2O3/c1-3-25-18(24)12-21-19(14-7-5-4-6-8-14)16-11-15(20)9-10-17(16)22-13(2)23/h4-11,19,21H,3,12H2,1-2H3,(H,22,23)
InChIKeyRWEZKARWHNFJDZ-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.65
Rot. Bonds7

About ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate

ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate (PubChem CID 2862045) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
PubChem CID2862045
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Nameethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
SMILESCCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(C)=O
InChIInChI=1S/C19H21BrN2O3/c1-3-25-18(24)12-21-19(14-7-5-4-6-8-14)16-11-15(20)9-10-17(16)22-13(2)23/h4-11,19,21H,3,12H2,1-2H3,(H,22,23)
InChIKeyRWEZKARWHNFJDZ-UHFFFAOYSA-N
XLogP3.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate (CID 2862045) is ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate is CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(C)=O.
What is the InChIKey of ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate?
The InChIKey is RWEZKARWHNFJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-3-25-18(24)12-21-19(14-7-5-4-6-8-14)16-11-15(20)9-10-17(16)22-13(2)23/h4-11,19,21H,3,12H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate?
ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate has a molecular weight of 405.29 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate is sourced from PubChem (CID 2862045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).