methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate

C23H20BrClN2O3 — CID 2862052

IUPACmethyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H20BrClN2O3/c1-30-21(28)14-26-22(15-7-3-2-4-8-15)18-13-16(24)11-12-20(18)27-23(29)17-9-5-6-10-19(17)25/h2-13,22,26H,14H2,1H3,(H,27,29)
InChIKeyIVSFRRJBGAQAIA-UHFFFAOYSA-N
MW487.78 g/mol
LogP5.21
Rot. Bonds7

About methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate

methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate (PubChem CID 2862052) has the molecular formula C23H20BrClN2O3 and a molecular weight of 487.78 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
PubChem CID2862052
Molecular FormulaC23H20BrClN2O3
Molecular Weight487.78 g/mol
Exact Mass486.03
IUPAC Namemethyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H20BrClN2O3/c1-30-21(28)14-26-22(15-7-3-2-4-8-15)18-13-16(24)11-12-20(18)27-23(29)17-9-5-6-10-19(17)25/h2-13,22,26H,14H2,1H3,(H,27,29)
InChIKeyIVSFRRJBGAQAIA-UHFFFAOYSA-N
XLogP5.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.78
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate (CID 2862052) is methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The InChIKey is IVSFRRJBGAQAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN2O3/c1-30-21(28)14-26-22(15-7-3-2-4-8-15)18-13-16(24)11-12-20(18)27-23(29)17-9-5-6-10-19(17)25/h2-13,22,26H,14H2,1H3,(H,27,29).
What are the key properties of methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate has a molecular weight of 487.78 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-bromo-2-[(2-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 2862052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).