N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide

C22H23Br2N5O3 — CID 59057721

IUPACN-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide
SMILESCCN(c1ccc(/N=N/c2c(Br)cc3c(c2Br)C(=O)N(C)C3=O)c(NC(C)=O)c1)C(C)C
InChIInChI=1S/C22H23Br2N5O3/c1-6-29(11(2)3)13-7-8-16(17(9-13)25-12(4)30)26-27-20-15(23)10-14-18(19(20)24)22(32)28(5)21(14)31/h7-11H,6H2,1-5H3,(H,25,30)/b27-26+
InChIKeyNGQKCJXEMZNZKU-CYYJNZCTSA-N
MW565.27 g/mol
LogP6.05
Rot. Bonds6

About N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide

N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide (PubChem CID 59057721) has the molecular formula C22H23Br2N5O3 and a molecular weight of 565.27 g/mol. Its IUPAC name is N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide
PubChem CID59057721
Molecular FormulaC22H23Br2N5O3
Molecular Weight565.27 g/mol
Exact Mass563.02
IUPAC NameN-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide
SMILESCCN(c1ccc(/N=N/c2c(Br)cc3c(c2Br)C(=O)N(C)C3=O)c(NC(C)=O)c1)C(C)C
InChIInChI=1S/C22H23Br2N5O3/c1-6-29(11(2)3)13-7-8-16(17(9-13)25-12(4)30)26-27-20-15(23)10-14-18(19(20)24)22(32)28(5)21(14)31/h7-11H,6H2,1-5H3,(H,25,30)/b27-26+
InChIKeyNGQKCJXEMZNZKU-CYYJNZCTSA-N
XLogP6.05
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.27
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide?
The IUPAC name of N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide (CID 59057721) is N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide is CCN(c1ccc(/N=N/c2c(Br)cc3c(c2Br)C(=O)N(C)C3=O)c(NC(C)=O)c1)C(C)C.
What is the InChIKey of N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide?
The InChIKey is NGQKCJXEMZNZKU-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H23Br2N5O3/c1-6-29(11(2)3)13-7-8-16(17(9-13)25-12(4)30)26-27-20-15(23)10-14-18(19(20)24)22(32)28(5)21(14)31/h7-11H,6H2,1-5H3,(H,25,30)/b27-26+.
What are the key properties of N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide?
N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide has a molecular weight of 565.27 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 59057721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).